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AcAl3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-862617 · Space group: P6_3/mmc (#194)

Basic Information

Formula
AcAl3
MP-ID
mp-862617
Elements
2
Sites
8
Density
5.2098
g/cm³
Volume
196.30
ų
Cell a
6.9807
Å
Cell b
6.9807
Å
Cell c
4.6516
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
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
14.65 6.0455 24.5 (1,-1,0,0)
14.65 6.0455 12.2 (1,0,-1,0)
24.14 3.6866 100.0 (1,-1,0,1)
24.14 3.6866 50.0 (1,0,-1,1)
25.52 3.4904 29.2 (1,-2,1,0)
25.52 3.4903 58.3 (2,-1,-1,0)
29.55 3.0227 18.9 (2,-2,0,0)
29.55 3.0227 9.5 (2,0,-2,0)
35.42 2.5346 73.5 (2,-2,0,1)
35.42 2.5346 36.8 (2,0,-2,1)
38.72 2.3258 21.4 (0,0,0,2)
39.44 2.2850 8.1 (2,-3,1,0)
39.44 2.2850 4.1 (3,-2,-1,0)
39.44 2.2850 4.1 (1,2,-3,0)
39.44 2.2850 8.1 (3,-1,-2,0)
41.61 2.1707 6.5 (1,0,-1,2)
44.16 2.0509 15.5 (2,-3,1,1)
44.16 2.0509 15.5 (3,-2,-1,1)
44.16 2.0509 15.5 (3,-1,-2,1)
44.98 2.0152 10.6 (3,-3,0,0)
44.99 2.0152 5.3 (3,0,-3,0)
46.95 1.9355 11.8 (1,-2,1,2)
46.95 1.9355 23.6 (2,-1,-1,2)
49.28 1.8491 1.7 (3,-3,0,1)
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Energy Properties

Formation Energy/atom
-0.40892
eV/atom
Energy/atom
-22.61736
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.6174
eV/atom
Volume/atom
24.54
ų
c/a Ratio
0.6664

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
58.815
GPa
GVRH
34.916
GPa
Young's Modulus E
87.444
GPa
Poisson Ratio ν
0.252
Pugh Ratio K/G
1.684
Vickers Hardness Est.
5.684
GPa
Ductility
Ductile
Anisotropy
1.081
Lame λ
35.538
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.806
Family
Al-based Alloy
Matrix Element
Al · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.0810
Homogeneous Poisson ν
0.2520
Debye Temperature
459.7
K
Sound Velocity
2,874.8
m/s
Homogeneity
0.2520

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-862617
Reference Citation

The crystal structure and related material properties of AcAl3 were obtained from the Materials Project database (MP-ID: mp-862617, 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_AcAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98068341
_cell_length_b   6.98069108
_cell_length_c   4.65158360
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00003833
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AcAl3
_chemical_formula_sum   'Ac2 Al6'
_cell_volume   196.30332515
_cell_formula_units_Z   2
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
  Ac  Ac0  1  0.33333400  0.66666600  0.75000100  1.0
  Ac  Ac1  1  0.66666700  0.33333300  0.25000000  1.0
  Al  Al2  1  0.12916554  0.25833007  0.25000000  1.0
  Al  Al3  1  0.74166893  0.87083346  0.25000000  1.0
  Al  Al4  1  0.12916554  0.87083346  0.25000000  1.0
  Al  Al5  1  0.87083446  0.74166793  0.75000100  1.0
  Al  Al6  1  0.25833107  0.12916454  0.75000100  1.0
  Al  Al7  1  0.87083446  0.12916454  0.75000100  1.0
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