Li3AlF6

Elasticity Data ELA

MP-ID: mp-15254 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Li3AlF6

MP-ID

mp-15254

Elements

Sites

Density

2.8427

g/cm³

Volume

567.06

Å³

Cell a

8.1554

Cell b

8.1554

Cell c

9.7381

α Angle

85.66

β Angle

85.66

γ Angle

61.51

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Monoclinic C

Stability

Yes

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
18.29	4.8502	1.4	(0,0,0,2)
21.30	4.1706	33.7	(1,-1,0,0)
21.37	4.1583	2.3	(1,1,-2,2)
21.66	4.1026	61.0	(1,0,-1,2)
21.87	4.0643	100.0	(2,1,-3,0)
22.60	3.9341	6.5	(1,0,-1,-2)
23.23	3.8285	37.5	(1,1,-2,-2)
26.14	3.4092	2.0	(2,0,-2,1)
27.53	3.2401	2.4	(2,1,-3,2)
28.22	3.1623	6.0	(1,-1,0,2)
29.74	3.0036	3.9	(2,1,-3,-2)
30.20	2.9593	26.5	(2,2,-4,2)
30.35	2.9447	9.1	(2,0,-2,2)
31.73	2.8204	12.3	(2,0,-2,-2)
31.73	2.8204	12.3	(0,2,-2,-2)
32.91	2.7219	2.0	(2,2,-4,-2)
34.08	2.6307	2.5	(2,1,-3,3)
34.35	2.6105	1.1	(3,2,-5,1)
35.38	2.5368	1.0	(3,1,-4,-1)
37.07	2.4251	1.0	(0,0,0,4)
37.26	2.4134	3.7	(3,1,-4,2)
37.56	2.3946	4.8	(2,-1,-1,2)
37.69	2.3869	3.5	(3,0,-3,0)
38.14	2.3597	9.6	(2,-1,-1,-2)

Get direct link

Energy Properties

Formation Energy/atom

-3.48077

eV/atom

Energy/atom

-5.57675

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.7521

eV/atom

Volume/atom

9.45

Å³

c/a Ratio

Electronic Properties

Metallic

Non-metal

Band Gap

7.688

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

47.682

GPa

G_VRH

29.604

GPa

Young's Modulus E

73.584

GPa

Poisson Ratio ν

0.243

Pugh Ratio K/G

1.611

Vickers Hardness Est.

5.310

GPa

Ductility

Ductile

Anisotropy

0.347

Lame λ

27.946

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3470

Homogeneous Poisson ν

0.2430

Debye Temperature

756.6

Sound Velocity

3,579.6

m/s

Homogeneity

0.2430

Related Tasks

Related computation task IDs (2)

aaabtguc aaaeijae

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-15254

Reference Citation

The crystal structure and related material properties of Li3AlF6 were obtained from the Materials Project database (MP-ID: mp-15254, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li3AlF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.15539302
_cell_length_b   8.15539298
_cell_length_c   9.73804542
_cell_angle_alpha   85.66482015
_cell_angle_beta   85.66482098
_cell_angle_gamma   61.51340637
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3AlF6
_chemical_formula_sum   'Li18 Al6 F36'
_cell_volume   567.05936497
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.18669970  0.81330030  0.75000000  1.0
  Li  Li1  1  0.81330030  0.18669970  0.25000000  1.0
  Li  Li2  1  0.65667785  0.93853387  0.43236717  1.0
  Li  Li3  1  0.06146613  0.34332215  0.06763283  1.0
  Li  Li4  1  0.34332215  0.06146613  0.56763283  1.0
  Li  Li5  1  0.93853387  0.65667785  0.93236717  1.0
  Li  Li6  1  0.54080410  0.12384855  0.05186779  1.0
  Li  Li7  1  0.87615145  0.45919590  0.44813221  1.0
  Li  Li8  1  0.45919590  0.87615145  0.94813221  1.0
  Li  Li9  1  0.12384855  0.54080410  0.55186779  1.0
  Li  Li10  1  0.37063519  0.67323327  0.46299152  1.0
  Li  Li11  1  0.32676673  0.62936481  0.03700848  1.0
  Li  Li12  1  0.62936481  0.32676673  0.53700848  1.0
  Li  Li13  1  0.67323327  0.37063519  0.96299152  1.0
  Li  Li14  1  0.99337399  0.29017630  0.73155078  1.0
  Li  Li15  1  0.70982370  0.00662601  0.76844922  1.0
  Li  Li16  1  0.00662601  0.70982370  0.26844922  1.0
  Li  Li17  1  0.29017630  0.99337399  0.23155078  1.0
  Al  Al18  1  -0.00000000  0.00000000  -0.00000000  1.0
  Al  Al19  1  0.33505598  0.34052876  0.79554342  1.0
  Al  Al20  1  0.65947124  0.66494402  0.70445658  1.0
  Al  Al21  1  0.66494402  0.65947124  0.20445658  1.0
  Al  Al22  1  0.34052876  0.33505598  0.29554342  1.0
  Al  Al23  1  -0.00000000  0.00000000  0.50000000  1.0
  F  F24  1  0.56268038  0.24871958  0.20125325  1.0
  F  F25  1  0.06698213  0.07456918  0.33827125  1.0
  F  F26  1  0.92543082  0.93301787  0.16172875  1.0
  F  F27  1  0.93301787  0.92543082  0.66172875  1.0
  F  F28  1  0.07456918  0.06698213  0.83827125  1.0
  F  F29  1  0.11308778  0.41535508  0.89123690  1.0
  F  F30  1  0.43731962  0.75128042  0.79874675  1.0
  F  F31  1  0.24871958  0.56268038  0.70125325  1.0
  F  F32  1  0.23148309  0.91190031  0.56320971  1.0
  F  F33  1  0.75128042  0.43731962  0.29874675  1.0
  F  F34  1  0.57460017  0.88676784  0.11420408  1.0
  F  F35  1  0.11323216  0.42539983  0.38579592  1.0
  F  F36  1  0.42539983  0.11323216  0.88579692  1.0
  F  F37  1  0.88676784  0.57460017  0.61420308  1.0
  F  F38  1  0.44790845  0.75354506  0.30375990  1.0
  F  F39  1  0.24645494  0.55209155  0.19624010  1.0
  F  F40  1  0.55209155  0.24645494  0.69624010  1.0
  F  F41  1  0.75354506  0.44790845  0.80375990  1.0
  F  F42  1  0.27084027  0.23159689  0.16550399  1.0
  F  F43  1  0.76840311  0.72915973  0.33449601  1.0
  F  F44  1  0.72915973  0.76840311  0.83449601  1.0
  F  F45  1  0.88691222  0.58464492  0.10876310  1.0
  F  F46  1  0.23244115  0.91989856  0.06203571  1.0
  F  F47  1  0.08010144  0.76755885  0.43796429  1.0
  F  F48  1  0.76755885  0.08010144  0.93796429  1.0
  F  F49  1  0.91989856  0.23244115  0.56203571  1.0
  F  F50  1  0.08809969  0.76851691  0.93679029  1.0
  F  F51  1  0.23159689  0.27084027  0.66550399  1.0
  F  F52  1  0.91190031  0.23148309  0.06320971  1.0
  F  F53  1  0.76851691  0.08809969  0.43679029  1.0
  F  F54  1  0.41129567  0.42642352  0.43001460  1.0
  F  F55  1  0.57357648  0.58870433  0.06998540  1.0
  F  F56  1  0.58870433  0.57357648  0.56998540  1.0
  F  F57  1  0.42642352  0.41129567  0.93001460  1.0
  F  F58  1  0.41535508  0.11308778  0.39123690  1.0
  F  F59  1  0.58464492  0.88691222  0.60876310  1.0

Get direct link