Mg(BeAs)2
Elasticity Data ELAMP-ID: mp-865185 · Space group: P-3m1 (#164)
Basic Information
Formula
Mg(BeAs)2
MP-ID
mp-865185
Elements
3
Sites
5
Density
4.0097
g/cm³
Volume
79.58
ų
Cell a
3.7850
Å
Cell b
3.7850
Å
Cell c
6.4145
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 27.20 | 3.2780 | 17.4 | (0,1,-1,0) |
| 27.20 | 3.2780 | 17.4 | (1,0,-1,0) |
| 27.21 | 3.2778 | 17.4 | (1,-1,0,0) |
| 27.82 | 3.2073 | 78.0 | (0,0,0,2) |
| 30.63 | 2.9189 | 29.6 | (1,0,-1,1) |
| 30.63 | 2.9189 | 29.6 | (0,1,-1,-1) |
| 30.63 | 2.9189 | 100.0 | (0,1,-1,1) |
| 30.63 | 2.9189 | 100.0 | (1,0,-1,-1) |
| 30.63 | 2.9189 | 100.0 | (1,-1,0,1) |
| 30.63 | 2.9188 | 29.6 | (1,-1,0,-1) |
| 39.30 | 2.2925 | 25.1 | (1,0,-1,2) |
| 39.30 | 2.2925 | 25.1 | (0,1,-1,-2) |
| 39.30 | 2.2925 | 15.1 | (0,1,-1,2) |
| 39.30 | 2.2925 | 15.1 | (1,-1,0,2) |
| 39.30 | 2.2924 | 15.2 | (1,0,-1,-2) |
| 39.30 | 2.2924 | 25.1 | (1,-1,0,-2) |
| 42.27 | 2.1382 | 8.4 | (0,0,0,3) |
| 48.08 | 1.8926 | 38.9 | (1,1,-2,0) |
| 48.08 | 1.8925 | 38.9 | (1,-2,1,0) |
| 48.08 | 1.8925 | 38.9 | (2,-1,-1,0) |
| 50.99 | 1.7909 | 16.8 | (1,0,-1,3) |
| 51.00 | 1.7909 | 16.8 | (0,1,-1,-3) |
| 51.00 | 1.7909 | 16.2 | (1,-1,0,3) |
| 51.00 | 1.7909 | 16.2 | (0,1,-1,3) |
Energy Properties
Formation Energy/atom
-0.31168
eV/atom
Energy/atom
-4.00159
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.8944
eV/atom
Volume/atom
15.92
ų
c/a Ratio
1.6947
Electronic Properties
Metallic
Non-metal
Band Gap
0.404
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
76.107
GPa
GVRH
45.528
GPa
Young's Modulus E
113.877
GPa
Poisson Ratio ν
0.251
Pugh Ratio K/G
1.672
Vickers Hardness Est.
7.234
GPa
Ductility
Ductile
Anisotropy
0.945
Lame λ
45.755
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Be · 0.400
Element Family
Alkali-AlkEarth
Solute Fraction
0.600
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.9450
Homogeneous Poisson ν
0.2510
Debye Temperature
733.0
K
Sound Velocity
3,741.2
m/s
Homogeneity
0.2510
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-865185
Reference Citation
The crystal structure and related material properties of Mg(BeAs)2 were obtained from the Materials Project database (MP-ID: mp-865185, 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(BeAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78496997
_cell_length_b 3.78498590
_cell_length_c 6.41449385
_cell_angle_alpha 90.00106801
_cell_angle_beta 89.99850640
_cell_angle_gamma 119.99740324
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(BeAs)2
_chemical_formula_sum 'Mg1 Be2 As2'
_cell_volume 79.58497655
_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 0.00000004 0.00000001 0.00000001 1.0
Be Be1 1 0.66669571 0.33334690 0.37386033 1.0
Be Be2 1 0.33330409 0.66665327 0.62613967 1.0
As As3 1 0.33337638 0.66668781 0.26379910 1.0
As As4 1 0.66662277 0.33331301 0.73620090 1.0
