BeGeP2
Elasticity Data ELAMP-ID: mp-1013527 · Space group: I-42d (#122)
Basic Information
Formula
BeGeP2
MP-ID
mp-1013527
Elements
3
Sites
8
Density
3.4143
g/cm³
Volume
139.68
ų
Cell a
5.1823
Å
Cell b
5.1823
Å
Cell c
6.3623
Å
α Angle
114.03
°
β Angle
114.03
°
γ Angle
90.00
°
Space Group
I-42d
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
Yes
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 |
|---|---|---|---|
| 19.13 | 4.6385 | 51.8 | (1,0,-1) |
| 29.83 | 2.9956 | 100.0 | (1,1,-2) |
| 31.03 | 2.8818 | 24.7 | (1,0,-2) |
| 34.62 | 2.5911 | 1.5 | (2,0,-1) |
| 39.85 | 2.2621 | 25.8 | (2,1,-2) |
| 47.07 | 1.9307 | 7.7 | (1,0,-3) |
| 47.17 | 1.9268 | 10.9 | (2,1,-3) |
| 49.67 | 1.8355 | 43.2 | (2,0,-3) |
| 49.77 | 1.8322 | 21.0 | (2,-2,0) |
| 53.80 | 1.7041 | 7.0 | (3,0,-2) |
| 58.93 | 1.5671 | 13.3 | (1,1,-4) |
| 59.11 | 1.5630 | 25.4 | (3,1,-3) |
| 59.73 | 1.5482 | 5.3 | (2,1,-4) |
| 59.82 | 1.5462 | 1.6 | (3,0,-3) |
| 65.33 | 1.4285 | 1.9 | (1,0,-4) |
| 65.57 | 1.4238 | 2.6 | (3,2,-3) |
| 70.99 | 1.3277 | 6.1 | (3,2,-4) |
| 72.73 | 1.3003 | 3.5 | (0,0,4) |
| 73.03 | 1.2956 | 6.3 | (4,0,-2) |
| 76.09 | 1.2510 | 3.7 | (2,1,-5) |
| 76.31 | 1.2478 | 2.8 | (4,1,-3) |
| 80.68 | 1.1909 | 10.4 | (3,1,-5) |
| 80.83 | 1.1891 | 5.0 | (3,3,-4) |
| 81.37 | 1.1825 | 4.2 | (3,2,-5) |
Energy Properties
Formation Energy/atom
-0.26762
eV/atom
Energy/atom
-5.06597
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.3840
eV/atom
Volume/atom
17.46
ų
c/a Ratio
1.2277
Electronic Properties
Metallic
Non-metal
Band Gap
0.902
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
83.090
GPa
GVRH
64.905
GPa
Young's Modulus E
154.489
GPa
Poisson Ratio ν
0.190
Pugh Ratio K/G
1.280
Vickers Hardness Est.
14.207
GPa
Ductility
Ductile
Anisotropy
0.258
Lame λ
39.820
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
P · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2580
Homogeneous Poisson ν
0.1900
Debye Temperature
551.7
K
Sound Velocity
4,808.3
m/s
Homogeneity
0.1900
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1013527
Reference Citation
The crystal structure and related material properties of BeGeP2 were obtained from the Materials Project database (MP-ID: mp-1013527, 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_BeGeP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18224573
_cell_length_b 5.18224573
_cell_length_c 6.36228763
_cell_angle_alpha 114.03300174
_cell_angle_beta 114.03300174
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeGeP2
_chemical_formula_sum 'Be2 Ge2 P4'
_cell_volume 139.67755076
_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
Be Be0 1 0.75000000 0.25000000 0.50000000 1.0
Be Be1 1 0.50000000 0.50000000 -0.00000000 1.0
Ge Ge2 1 0.25000000 0.75000000 0.50000000 1.0
Ge Ge3 1 -0.00000000 -0.00000000 0.00000000 1.0
P P4 1 0.84958969 0.87500000 0.25000000 1.0
P P5 1 0.40041031 0.37500000 0.25000000 1.0
P P6 1 0.12500000 0.59958969 0.75000000 1.0
P P7 1 0.62500000 0.15041031 0.75000000 1.0
