Ba(MgAs)2
Elasticity Data ELAMP-ID: mp-8280 · Space group: P-3m1 (#164)
Basic Information
Formula
Ba(MgAs)2
MP-ID
mp-8280
Elements
3
Sites
5
Density
4.1047
g/cm³
Volume
135.84
ų
Cell a
4.4930
Å
Cell b
4.4930
Å
Cell c
7.7701
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 |
|---|---|---|---|
| 11.39 | 7.7701 | 19.9 | (0,0,0,1) |
| 22.85 | 3.8910 | 1.3 | (1,-1,0,0) |
| 25.60 | 3.4792 | 50.0 | (1,0,-1,1) |
| 25.60 | 3.4792 | 100.0 | (1,-1,0,1) |
| 32.57 | 2.7493 | 91.6 | (1,0,-1,2) |
| 34.63 | 2.5900 | 17.4 | (0,0,0,3) |
| 40.14 | 2.2465 | 46.7 | (2,-1,-1,0) |
| 40.14 | 2.2465 | 23.4 | (1,-2,1,0) |
| 41.86 | 2.1581 | 5.3 | (2,-1,-1,1) |
| 41.90 | 2.1561 | 31.8 | (1,0,-1,3) |
| 46.76 | 1.9425 | 5.5 | (0,0,0,4) |
| 48.22 | 1.8873 | 8.8 | (2,0,-2,1) |
| 48.22 | 1.8873 | 17.5 | (2,-2,0,1) |
| 52.61 | 1.7396 | 7.7 | (2,0,-2,2) |
| 52.61 | 1.7396 | 15.4 | (2,-2,0,2) |
| 52.66 | 1.7380 | 8.6 | (1,0,-1,4) |
| 54.04 | 1.6971 | 28.6 | (2,-1,-1,3) |
| 59.42 | 1.5556 | 11.2 | (2,0,-2,3) |
| 63.29 | 1.4694 | 9.0 | (2,-1,-1,4) |
| 63.29 | 1.4694 | 4.5 | (1,-2,1,4) |
| 64.48 | 1.4450 | 14.6 | (3,-1,-2,1) |
| 64.48 | 1.4450 | 7.3 | (2,-3,1,1) |
| 64.58 | 1.4432 | 12.9 | (1,0,-1,5) |
| 68.18 | 1.3754 | 14.2 | (3,-1,-2,2) |
Energy Properties
Formation Energy/atom
-0.92858
eV/atom
Energy/atom
-3.83261
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.9705
eV/atom
Volume/atom
27.17
ų
c/a Ratio
1.7294
Electronic Properties
Metallic
Non-metal
Band Gap
1.069
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
45.089
GPa
GVRH
33.213
GPa
Young's Modulus E
79.997
GPa
Poisson Ratio ν
0.204
Pugh Ratio K/G
1.358
Vickers Hardness Est.
7.856
GPa
Ductility
Ductile
Anisotropy
0.160
Lame λ
22.947
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 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
0.1600
Homogeneous Poisson ν
0.2040
Debye Temperature
592.4
K
Sound Velocity
3,141.8
m/s
Homogeneity
0.2040
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-8280
Reference Citation
The crystal structure and related material properties of Ba(MgAs)2 were obtained from the Materials Project database (MP-ID: mp-8280, 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_Ba(MgAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49298382
_cell_length_b 4.49298329
_cell_length_c 7.77005598
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999639
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(MgAs)2
_chemical_formula_sum 'Ba1 Mg2 As2'
_cell_volume 135.83899297
_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
Ba Ba0 1 0.00000000 -0.00000000 -0.00000000 1.0
Mg Mg1 1 0.66666700 0.33333300 0.37726350 1.0
Mg Mg2 1 0.33333300 0.66666700 0.62273650 1.0
As As3 1 0.66666700 0.33333300 0.72476472 1.0
As As4 1 0.33333300 0.66666700 0.27523528 1.0
