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CrGeTe3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-541449 · Space group: R-3 (#148)

Basic Information

Formula
CrGeTe3
MP-ID
mp-541449
Elements
3
Sites
10
Density
5.6751
g/cm³
Volume
296.95
ų
Cell a
8.2248
Å
Cell b
8.2248
Å
Cell c
8.2248
Å
α Angle
49.63
°
β Angle
49.63
°
γ Angle
49.63
°
Space Group
R-3
Point Group
-3
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
Yes
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
12.30 7.1945 16.6 (1,1,1)
24.75 3.5973 29.8 (2,2,2)
25.81 3.4518 1.5 (1,0,-1)
28.68 3.1122 100.0 (2,1,0)
30.18 2.9611 7.5 (1,1,-1)
31.04 2.8809 3.1 (2,0,0)
36.06 2.4906 21.1 (3,2,1)
36.54 2.4592 1.2 (3,3,2)
36.56 2.4576 3.7 (3,1,1)
40.12 2.2475 1.4 (2,0,-1)
40.80 2.2118 3.4 (2,1,-1)
42.10 2.1463 5.5 (3,3,1)
43.41 2.0843 2.3 (3,1,0)
44.64 2.0301 1.3 (4,3,3)
45.28 2.0029 2.5 (4,2,2)
45.28 2.0029 1.2 (2,2,4)
45.30 2.0020 1.2 (3,2,0)
45.52 1.9929 18.8 (1,1,-2)
45.52 1.9929 9.4 (2,-1,-1)
46.09 1.9695 24.5 (4,3,2)
47.33 1.9206 3.0 (2,2,-1)
50.04 1.8227 1.3 (2,1,4)
50.76 1.7986 4.7 (4,4,4)
52.49 1.7433 16.9 (3,3,0)
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Energy Properties

Formation Energy/atom
-0.41951
eV/atom
Energy/atom
-5.16070
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.3487
eV/atom
Volume/atom
29.70
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
6.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.020210
μB/ų

Elastic Properties

KVRH
12.438
GPa
GVRH
8.261
GPa
Young's Modulus E
20.291
GPa
Poisson Ratio ν
0.228
Pugh Ratio K/G
1.506
Vickers Hardness Est.
1.262
GPa
Ductility
Ductile
Anisotropy
32.320
Lame λ
6.931
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Te · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
8.6571
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.964%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1706
smaller = more stable mixing
VEC
4.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.015
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
1
Phase Tendency
SS

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.574
Family
Te-rich Multi-Component
Matrix Element
Te · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
32.3200
Homogeneous Poisson ν
0.2280
Debye Temperature
205.1
K
Sound Velocity
1,336.1
m/s
Homogeneity
0.2280

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-541449
Reference Citation

The crystal structure and related material properties of CrGeTe3 were obtained from the Materials Project database (MP-ID: mp-541449, 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_CrGeTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.22483787
_cell_length_b   8.22483755
_cell_length_c   8.22483708
_cell_angle_alpha   49.62885504
_cell_angle_beta   49.62884833
_cell_angle_gamma   49.62884945
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrGeTe3
_chemical_formula_sum   'Cr2 Ge2 Te6'
_cell_volume   296.95174012
_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
  Cr  Cr0  1  0.66615403  0.66615403  0.66615403  1.0
  Cr  Cr1  1  0.33384597  0.33384597  0.33384597  1.0
  Ge  Ge2  1  0.94478743  0.94478743  0.94478743  1.0
  Ge  Ge3  1  0.05521257  0.05521257  0.05521257  1.0
  Te  Te4  1  0.07834337  0.44877777  0.71332736  1.0
  Te  Te5  1  0.71332736  0.07834337  0.44877777  1.0
  Te  Te6  1  0.44877777  0.71332736  0.07834337  1.0
  Te  Te7  1  0.92165663  0.55122223  0.28667264  1.0
  Te  Te8  1  0.28667264  0.92165663  0.55122223  1.0
  Te  Te9  1  0.55122223  0.28667264  0.92165663  1.0
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