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GeP3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-7542 · Space group: R-3m (#166)

Basic Information

Formula
GeP3
MP-ID
mp-7542
Elements
2
Sites
8
Density
3.7531
g/cm³
Volume
146.50
ų
Cell a
5.3107
Å
Cell b
5.3107
Å
Cell c
5.3107
Å
α Angle
82.80
°
β Angle
82.80
°
γ Angle
82.80
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.93 5.2359 1.4 (1,0,0)
22.64 3.9276 10.2 (1,1,0)
22.64 3.9276 20.5 (1,0,1)
25.36 3.5119 8.4 (1,-1,0)
25.36 3.5119 16.8 (1,0,-1)
25.98 3.4291 22.4 (1,1,1)
30.65 2.9166 5.1 (1,1,-1)
34.25 2.6180 100.0 (2,0,0)
34.25 2.6180 50.0 (0,0,2)
37.99 2.3688 13.2 (2,1,1)
43.10 2.0989 11.0 (2,1,-1)
43.10 2.0989 5.5 (1,-1,2)
44.69 2.0276 3.9 (2,-1,-1)
44.69 2.0276 1.9 (1,1,-2)
46.23 1.9638 44.3 (2,2,0)
52.09 1.7559 30.9 (2,0,-2)
52.09 1.7559 15.5 (0,2,-2)
53.44 1.7146 5.1 (2,2,2)
53.46 1.7140 4.2 (3,1,0)
53.46 1.7140 2.1 (1,0,3)
53.79 1.7042 11.9 (3,1,1)
53.79 1.7042 5.9 (1,1,3)
57.49 1.6030 3.9 (3,0,-1)
57.49 1.6030 2.0 (1,0,-3)
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Energy Properties

Formation Energy/atom
0.04244
eV/atom
Energy/atom
-10.17711
eV/atom
Energy above Hull
0.0473
eV/atom
Uncorrected Energy
-10.1771
eV/atom
Volume/atom
18.31
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
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
48.704
GPa
GVRH
32.336
GPa
Young's Modulus E
79.429
GPa
Poisson Ratio ν
0.228
Pugh Ratio K/G
1.506
Vickers Hardness Est.
6.464
GPa
Ductility
Ductile
Anisotropy
1.598
Lame λ
27.147
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
P · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.750

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.690
Family
Binary Alloy
Matrix Element
P · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.5980
Homogeneous Poisson ν
0.2280
Debye Temperature
367.1
K
Sound Velocity
3,250.6
m/s
Homogeneity
0.2280

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7542
Reference Citation

The crystal structure and related material properties of GeP3 were obtained from the Materials Project database (MP-ID: mp-7542, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_GeP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31065422
_cell_length_b   5.31065406
_cell_length_c   5.31065298
_cell_angle_alpha   82.79609835
_cell_angle_beta   82.79610148
_cell_angle_gamma   82.79609935
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeP3
_chemical_formula_sum   'Ge2 P6'
_cell_volume   146.50324873
_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
  Ge  Ge0  1  0.73653257  0.73653257  0.73653257  1.0
  Ge  Ge1  1  0.26346743  0.26346743  0.26346743  1.0
  P  P2  1  0.21068841  0.21068841  0.73176350  1.0
  P  P3  1  0.21068841  0.73176350  0.21068841  1.0
  P  P4  1  0.78931159  0.26823650  0.78931159  1.0
  P  P5  1  0.78931159  0.78931159  0.26823650  1.0
  P  P6  1  0.26823650  0.78931159  0.78931159  1.0
  P  P7  1  0.73176350  0.21068841  0.21068841  1.0
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