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GePtSe

Elasticity Data ELA

MP-ID: mp-20817 · Space group: Pca2_1 (#29)

Basic Information

Formula
GePtSe
MP-ID
mp-20817
Elements
3
Sites
12
Density
10.3270
g/cm³
Volume
222.98
ų
Cell a
6.0290
Å
Cell b
6.0527
Å
Cell c
6.1105
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pca2_1
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
25.44 3.5009 100.0 (1,1,1)
29.23 3.0553 44.7 (0,0,2)
29.52 3.0264 45.2 (0,2,0)
29.63 3.0145 46.1 (2,0,0)
32.84 2.7275 18.0 (0,1,2)
33.12 2.7047 18.2 (1,2,0)
33.14 2.7034 17.5 (2,0,1)
36.15 2.4850 16.7 (1,1,2)
36.32 2.4733 14.6 (1,2,1)
36.40 2.4684 14.2 (2,1,1)
42.02 2.1501 30.0 (0,2,2)
42.11 2.1458 30.6 (2,0,2)
42.32 2.1357 30.1 (2,2,0)
44.75 2.0252 1.4 (1,2,2)
49.58 1.8385 59.7 (1,1,3)
49.95 1.8259 57.5 (1,3,1)
50.10 1.8206 57.5 (3,1,1)
52.26 1.7505 31.8 (2,2,2)
54.36 1.6877 5.8 (2,0,3)
54.50 1.6836 6.2 (0,3,2)
54.84 1.6742 6.2 (3,2,0)
56.56 1.6271 4.9 (1,2,3)
56.62 1.6257 2.9 (2,1,3)
56.77 1.6216 2.8 (1,3,2)
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Energy Properties

Formation Energy/atom
-0.70842
eV/atom
Energy/atom
-5.43845
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.1838
eV/atom
Volume/atom
18.58
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.330
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
120.097
GPa
GVRH
66.408
GPa
Young's Modulus E
168.218
GPa
Poisson Ratio ν
0.267
Pugh Ratio K/G
1.808
Vickers Hardness Est.
8.641
GPa
Ductility
Brittle
Anisotropy
0.279
Lame λ
75.825
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ge · 0.333
Element Family
PostTransition-Noble
Solute Fraction
0.667
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2790
Homogeneous Poisson ν
0.2670
Debye Temperature
345.5
K
Sound Velocity
2,820.8
m/s
Homogeneity
0.2670

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-20817
Reference Citation

The crystal structure and related material properties of GePtSe were obtained from the Materials Project database (MP-ID: mp-20817, 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_GePtSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02894882
_cell_length_b   6.05269499
_cell_length_c   6.11051989
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GePtSe
_chemical_formula_sum   'Ge4 Pt4 Se4'
_cell_volume   222.98135413
_cell_formula_units_Z   4
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  0.88147527  0.88247616  0.37477802  1.0
  Ge  Ge1  1  0.88147527  0.38247616  0.62522198  1.0
  Ge  Ge2  1  0.38147527  0.61752384  0.37477802  1.0
  Ge  Ge3  1  0.38147527  0.11752484  0.62522198  1.0
  Pt  Pt4  1  0.00253165  0.50935953  0.26019834  1.0
  Pt  Pt5  1  0.50253165  0.49064047  0.73980166  1.0
  Pt  Pt6  1  0.50253165  0.99064047  0.26019834  1.0
  Pt  Pt7  1  0.00253165  0.00935953  0.73980166  1.0
  Se  Se8  1  0.11409208  0.61668083  0.86326167  1.0
  Se  Se9  1  0.11409208  0.11668083  0.13673833  1.0
  Se  Se10  1  0.61409208  0.88331917  0.86326167  1.0
  Se  Se11  1  0.61409208  0.38331917  0.13673833  1.0
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