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CrTe2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-685055 · Space group: P-3m1 (#164)

Basic Information

Formula
CrTe2
MP-ID
mp-685055
Elements
2
Sites
24
Density
6.3659
g/cm³
Volume
641.05
ų
Cell a
7.7265
Å
Cell b
7.7266
Å
Cell c
12.3991
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
Trigonal P
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
14.29 6.1996 30.2 (0,0,0,2)
26.64 3.3458 9.3 (0,2,-2,0)
26.64 3.3457 9.3 (2,0,-2,0)
26.64 3.3457 9.3 (2,-2,0,0)
28.80 3.0998 59.6 (0,0,0,4)
30.36 2.9444 36.5 (2,0,-2,-2)
30.36 2.9444 100.0 (0,2,-2,-2)
30.36 2.9444 100.0 (2,-2,0,-2)
30.36 2.9443 36.4 (0,2,-2,2)
30.36 2.9442 36.4 (2,-2,0,2)
30.36 2.9442 100.0 (2,0,-2,2)
39.63 2.2740 19.8 (2,0,-2,-4)
39.64 2.2739 22.6 (0,2,-2,-4)
39.64 2.2739 22.6 (2,-2,0,-4)
39.64 2.2738 19.8 (0,2,-2,4)
39.64 2.2738 19.8 (2,-2,0,4)
39.64 2.2737 22.6 (2,0,-2,4)
47.04 1.9317 37.0 (2,2,-4,0)
47.04 1.9317 37.0 (2,-4,2,0)
47.04 1.9316 37.0 (4,-2,-2,0)
49.42 1.8443 1.1 (2,2,-4,-2)
49.42 1.8442 1.1 (4,-2,-2,-2)
49.42 1.8442 1.1 (2,-4,2,-2)
49.42 1.8442 1.1 (2,-4,2,2)
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Energy Properties

Formation Energy/atom
-0.47680
eV/atom
Energy/atom
-5.79001
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-5.5087
eV/atom
Volume/atom
26.71
ų
c/a Ratio
1.6048

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
20.3688
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.031770
μB/ų

Elastic Properties

KVRH
30.068
GPa
GVRH
16.759
GPa
Young's Modulus E
42.400
GPa
Poisson Ratio ν
0.265
Pugh Ratio K/G
1.794
Vickers Hardness Est.
2.251
GPa
Ductility
Brittle
Anisotropy
1.404
Lame λ
18.895
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Te · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.703
Family
Binary Alloy
Matrix Element
Te · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.4040
Homogeneous Poisson ν
0.2650
Debye Temperature
324.8
K
Sound Velocity
1,804.5
m/s
Homogeneity
0.2650

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-685055
Reference Citation

The crystal structure and related material properties of CrTe2 were obtained from the Materials Project database (MP-ID: mp-685055, 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_CrTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.72645490
_cell_length_b   7.72658346
_cell_length_c   12.39910642
_cell_angle_alpha   89.99964950
_cell_angle_beta   90.00494766
_cell_angle_gamma   119.99864744
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrTe2
_chemical_formula_sum   'Cr8 Te16'
_cell_volume   641.05414161
_cell_formula_units_Z   8
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  -0.00008280  0.49997059  0.25005579  1.0
  Cr  Cr1  1  0.50003652  0.00009809  0.25005710  1.0
  Cr  Cr2  1  -0.00000578  -0.00000027  0.25003208  1.0
  Cr  Cr3  1  -0.00000607  -0.00000402  0.74998049  1.0
  Cr  Cr4  1  0.50007023  0.49992161  0.25004077  1.0
  Cr  Cr5  1  0.50004812  0.49998208  0.74995351  1.0
  Cr  Cr6  1  0.50005173  0.00007701  0.74995074  1.0
  Cr  Cr7  1  0.99993632  0.49998079  0.74995956  1.0
  Te  Te8  1  0.16664034  0.83332527  0.12609226  1.0
  Te  Te9  1  0.16665061  0.83334422  0.62610663  1.0
  Te  Te10  1  0.33334119  0.66666238  0.37389009  1.0
  Te  Te11  1  0.33335456  0.66668221  0.87381673  1.0
  Te  Te12  1  0.16667257  0.33334082  0.62609979  1.0
  Te  Te13  1  0.16667457  0.33334884  0.12609950  1.0
  Te  Te14  1  0.66667333  0.83333307  0.62609759  1.0
  Te  Te15  1  0.66664021  0.83331761  0.12606374  1.0
  Te  Te16  1  0.33333078  0.16665792  0.87389577  1.0
  Te  Te17  1  0.33336672  0.16667127  0.37403068  1.0
  Te  Te18  1  0.83332098  0.66662418  0.37403252  1.0
  Te  Te19  1  0.83334256  0.66667539  0.87389344  1.0
  Te  Te20  1  0.66661575  0.33330841  0.62595401  1.0
  Te  Te21  1  0.66666390  0.33331374  0.12598459  1.0
  Te  Te22  1  0.83331702  0.16669916  0.37402900  1.0
  Te  Te23  1  0.83334964  0.16667062  0.87388462  1.0
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