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Rb2NaHoF6

Elasticity Data ELA

MP-ID: mp-15318 · Space group: I4/m (#87)

Basic Information

Formula
Rb2NaHoF6
MP-ID
mp-15318
Elements
4
Sites
10
Density
4.3377
g/cm³
Volume
181.01
ų
Cell a
6.3575
Å
Cell b
6.3575
Å
Cell c
6.3575
Å
α Angle
120.25
°
β Angle
120.25
°
γ Angle
89.57
°
Space Group
I4/m
Point Group
4/m
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.10 5.1843 67.6 (1,0,0)
19.67 4.5122 1.8 (1,1,-1)
19.82 4.4787 3.1 (0,0,1)
28.07 3.1787 100.0 (1,1,0)
28.18 3.1669 52.3 (1,-1,1)
32.96 2.7172 12.0 (2,1,-1)
33.15 2.7026 24.5 (1,0,1)
34.60 2.5922 5.6 (2,0,0)
39.96 2.2561 21.6 (2,2,-2)
40.27 2.2393 40.3 (0,0,2)
43.90 2.0622 10.1 (2,1,0)
44.05 2.0558 4.9 (2,-1,1)
49.61 1.8375 22.0 (3,1,-1)
49.81 1.8307 44.0 (2,0,1)
52.74 1.7358 4.1 (3,2,-2)
52.99 1.7281 2.6 (3,0,0)
53.11 1.7243 8.0 (1,0,2)
58.03 1.5893 25.6 (2,2,0)
58.27 1.5835 12.1 (2,-2,2)
60.86 1.5221 4.9 (3,2,-1)
61.09 1.5170 4.8 (2,1,1)
61.20 1.5144 5.1 (2,-1,2)
65.46 1.4258 9.4 (3,3,-2)
65.90 1.4173 8.4 (1,1,2)
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Energy Properties

Formation Energy/atom
-3.59429
eV/atom
Energy/atom
-5.53309
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-5.2559
eV/atom
Volume/atom
18.10
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
6.528
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
34.367
GPa
GVRH
17.647
GPa
Young's Modulus E
45.204
GPa
Poisson Ratio ν
0.281
Pugh Ratio K/G
1.947
Vickers Hardness Est.
1.916
GPa
Ductility
Brittle
Anisotropy
0.042
Lame λ
22.602
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 AU
0.0420
Homogeneous Poisson ν
0.2810
Debye Temperature
698.1
K
Sound Velocity
2,247.5
m/s
Homogeneity
0.2810

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-15318
Reference Citation

The crystal structure and related material properties of Rb2NaHoF6 were obtained from the Materials Project database (MP-ID: mp-15318, 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
Raw CIF Data
# generated using pymatgen
data_Rb2NaHoF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35752173
_cell_length_b   6.35752173
_cell_length_c   6.35752173
_cell_angle_alpha   120.24685230
_cell_angle_beta   120.24685230
_cell_angle_gamma   89.57296841
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb2NaHoF6
_chemical_formula_sum   'Rb2 Na1 Ho1 F6'
_cell_volume   181.01394469
_cell_formula_units_Z   1
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
  Rb  Rb0  1  0.75000000  0.25000000  0.50000000  1.0
  Rb  Rb1  1  0.25000000  0.75000000  0.50000000  1.0
  Na  Na2  1  0.00000000  0.00000000  0.00000000  1.0
  Ho  Ho3  1  0.50000000  0.50000000  0.00000000  1.0
  F  F4  1  0.25906000  0.25906000  0.00000000  1.0
  F  F5  1  0.74094000  0.74094000  0.00000000  1.0
  F  F6  1  0.22909300  0.28934400  0.51843600  1.0
  F  F7  1  0.71065600  0.22909300  0.93974900  1.0
  F  F8  1  0.77090700  0.71065600  0.48156400  1.0
  F  F9  1  0.28934400  0.77090700  0.06025100  1.0
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