Ba(MgP)2
Elasticity Data ELAMP-ID: mp-8278 · Space group: P-3m1 (#164)
Basic Information
Formula
Ba(MgP)2
MP-ID
mp-8278
Elements
3
Sites
5
Density
3.2570
g/cm³
Volume
126.38
ų
Cell a
4.3743
Å
Cell b
4.3743
Å
Cell c
7.6267
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 |
|---|---|---|---|
| 11.60 | 7.6267 | 41.7 | (0,0,0,1) |
| 23.33 | 3.8133 | 7.1 | (0,0,0,2) |
| 23.48 | 3.7882 | 20.9 | (1,0,-1,0) |
| 26.27 | 3.3928 | 100.0 | (1,-1,0,1) |
| 26.27 | 3.3928 | 50.0 | (1,0,-1,1) |
| 33.34 | 2.6875 | 84.3 | (1,0,-1,2) |
| 35.31 | 2.5422 | 18.0 | (0,0,0,3) |
| 41.28 | 2.1871 | 17.5 | (1,-2,1,0) |
| 41.28 | 2.1871 | 35.0 | (2,-1,-1,0) |
| 42.84 | 2.1110 | 16.9 | (1,-1,0,3) |
| 42.84 | 2.1110 | 8.4 | (1,0,-1,3) |
| 43.02 | 2.1024 | 3.7 | (1,-2,1,1) |
| 43.02 | 2.1024 | 7.4 | (2,-1,-1,1) |
| 47.70 | 1.9067 | 3.0 | (0,0,0,4) |
| 47.95 | 1.8972 | 2.3 | (1,-2,1,2) |
| 47.95 | 1.8972 | 4.7 | (2,-1,-1,2) |
| 48.03 | 1.8941 | 2.2 | (2,-2,0,0) |
| 48.03 | 1.8941 | 1.1 | (2,0,-2,0) |
| 49.59 | 1.8383 | 8.5 | (2,-2,0,1) |
| 49.59 | 1.8383 | 8.5 | (0,2,-2,1) |
| 49.59 | 1.8383 | 8.5 | (2,0,-2,1) |
| 53.83 | 1.7031 | 15.9 | (1,0,-1,4) |
| 54.06 | 1.6964 | 13.7 | (2,-2,0,2) |
| 54.06 | 1.6964 | 6.9 | (2,0,-2,2) |
Energy Properties
Formation Energy/atom
-0.91807
eV/atom
Energy/atom
-4.12024
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.6498
eV/atom
Volume/atom
25.28
ų
c/a Ratio
1.7435
Electronic Properties
Metallic
Non-metal
Band Gap
1.137
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
51.070
GPa
GVRH
38.104
GPa
Young's Modulus E
91.544
GPa
Poisson Ratio ν
0.201
Pugh Ratio K/G
1.340
Vickers Hardness Est.
8.942
GPa
Ductility
Ductile
Anisotropy
0.121
Lame λ
25.667
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
0.400
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1210
Homogeneous Poisson ν
0.2010
Debye Temperature
501.3
K
Sound Velocity
3,776.6
m/s
Homogeneity
0.2010
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-8278
Reference Citation
The crystal structure and related material properties of Ba(MgP)2 were obtained from the Materials Project database (MP-ID: mp-8278, 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(MgP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37427633
_cell_length_b 4.37427769
_cell_length_c 7.62668553
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001294
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(MgP)2
_chemical_formula_sum 'Ba1 Mg2 P2'
_cell_volume 126.38018259
_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 0.37813727 1.0
Mg Mg2 1 0.33333300 0.66666700 0.62186273 1.0
P P3 1 0.66666700 0.33333300 0.72124853 1.0
P P4 1 0.33333300 0.66666700 0.27875147 1.0
