Mg(AlSe2)2
Elasticity Data ELAMP-ID: mp-9479 · Space group: R-3m (#166)
Basic Information
Formula
Mg(AlSe2)2
MP-ID
mp-9479
Elements
3
Sites
7
Density
3.5792
g/cm³
Volume
182.84
ų
Cell a
3.9223
Å
Cell b
3.9223
Å
Cell c
13.9093
Å
α Angle
81.89
°
β Angle
81.89
°
γ Angle
60.00
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 6.44 | 13.7238 | 36.4 | (0,0,1) |
| 12.90 | 6.8619 | 4.2 | (0,0,2) |
| 19.40 | 4.5746 | 24.8 | (0,0,3) |
| 25.97 | 3.4309 | 25.3 | (0,0,4) |
| 26.33 | 3.3853 | 18.1 | (1,0,0) |
| 26.60 | 3.3515 | 37.2 | (1,1,0) |
| 28.42 | 3.1401 | 100.0 | (1,0,2) |
| 30.39 | 2.9415 | 37.5 | (1,0,-2) |
| 30.39 | 2.9415 | 18.8 | (1,1,3) |
| 31.56 | 2.8349 | 12.0 | (1,0,3) |
| 32.62 | 2.7448 | 9.1 | (0,0,5) |
| 34.22 | 2.6201 | 41.4 | (1,0,-3) |
| 35.70 | 2.5154 | 4.2 | (1,0,4) |
| 40.58 | 2.2233 | 1.3 | (1,0,5) |
| 44.15 | 2.0511 | 17.9 | (1,0,-5) |
| 46.03 | 1.9719 | 53.0 | (1,0,6) |
| 46.30 | 1.9611 | 61.3 | (1,-1,0) |
| 46.31 | 1.9605 | 1.3 | (0,0,7) |
| 46.79 | 1.9414 | 1.2 | (2,1,0) |
| 49.92 | 1.8268 | 1.5 | (1,0,-6) |
| 50.64 | 1.8025 | 10.9 | (1,-1,3) |
| 51.94 | 1.7605 | 4.3 | (1,0,7) |
| 53.41 | 1.7155 | 3.0 | (0,0,8) |
| 53.85 | 1.7026 | 19.8 | (1,-1,4) |
Energy Properties
Formation Energy/atom
-1.22150
eV/atom
Energy/atom
-4.52225
eV/atom
Energy above Hull
0.0176
eV/atom
Uncorrected Energy
-4.2525
eV/atom
Volume/atom
26.12
ų
c/a Ratio
3.5463
Electronic Properties
Metallic
Non-metal
Band Gap
1.053
eV
Direct Gap
Yes
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
18.423
GPa
GVRH
10.156
GPa
Young's Modulus E
25.738
GPa
Poisson Ratio ν
0.267
Pugh Ratio K/G
1.814
Vickers Hardness Est.
0.867
GPa
Ductility
Brittle
Anisotropy
12.093
Lame λ
11.652
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
12.0930
Homogeneous Poisson ν
0.2670
Debye Temperature
322.2
K
Sound Velocity
1,873.9
m/s
Homogeneity
0.2670
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9479
Reference Citation
The crystal structure and related material properties of Mg(AlSe2)2 were obtained from the Materials Project database (MP-ID: mp-9479, 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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Mg(AlSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92224979
_cell_length_b 3.92224979
_cell_length_c 13.90932297
_cell_angle_alpha 81.89465746
_cell_angle_beta 81.89465746
_cell_angle_gamma 60.00000355
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(AlSe2)2
_chemical_formula_sum 'Mg1 Al2 Se4'
_cell_volume 182.84111873
_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
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.24229100 0.24229100 0.27312700 1.0
Al Al2 1 0.75770900 0.75770900 0.72687300 1.0
Se Se3 1 0.70159000 0.70159000 0.89523000 1.0
Se Se4 1 0.29841000 0.29841000 0.10477000 1.0
Se Se5 1 0.11711900 0.11711900 0.64864300 1.0
Se Se6 1 0.88288100 0.88288100 0.35135700 1.0
