CrTe

Traditional Materials TRA

MP-ID: mp-794 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

CrTe

MP-ID

mp-794

Elements

Sites

Density

6.3587

g/cm³

Volume

93.80

Å³

Cell a

4.1368

Cell b

4.1368

Cell c

6.3291

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
28.20	3.1645	7.2	(0,0,0,2)
28.63	3.1178	100.0	(1,0,-1,1)
37.94	2.3718	54.4	(1,0,-1,2)
43.77	2.0684	28.2	(2,-1,-1,0)
43.77	2.0684	14.1	(1,1,-2,0)
50.18	1.8179	20.9	(1,0,-1,3)
52.88	1.7314	5.5	(2,-1,-1,2)
52.88	1.7314	2.7	(1,1,-2,2)
53.14	1.7236	5.9	(2,-2,0,1)
53.14	1.7236	11.7	(2,0,-2,1)
58.32	1.5823	5.8	(0,0,0,4)
59.28	1.5589	4.6	(2,-2,0,2)
59.28	1.5589	9.2	(2,0,-2,2)
68.75	1.3655	2.7	(2,-2,0,3)
68.75	1.3655	5.3	(2,0,-2,3)
71.21	1.3241	4.8	(3,-2,-1,1)
71.21	1.3241	4.8	(3,-1,-2,1)
71.21	1.3241	4.8	(2,1,-3,1)
75.68	1.2567	10.4	(2,-1,-1,4)
75.68	1.2567	5.2	(1,1,-2,4)
76.52	1.2449	4.1	(3,-2,-1,2)
76.52	1.2449	4.1	(3,-1,-2,2)
76.52	1.2449	4.1	(2,1,-3,2)
80.41	1.1942	2.2	(3,-3,0,0)

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Energy Properties

Formation Energy/atom

-0.24607

eV/atom

Energy/atom

-6.64424

eV/atom

Energy above Hull

0.1419

eV/atom

Uncorrected Energy

-6.4332

eV/atom

Volume/atom

23.45

Å³

c/a Ratio

1.5299

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.8887

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.084100

μB/Å³

Elastic Properties

K_VRH

43.579

GPa

G_VRH

23.178

GPa

Young's Modulus E

59.063

GPa

Poisson Ratio ν

0.274

Pugh Ratio K/G

1.880

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.217

Lame λ

28.127

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cr · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.615

Family

Binary Alloy

Matrix Element

Cr · 0.500

Related Tasks

Related computation task IDs (5)

aaadmqxz aaadqylm aaaeuqxi aaafalnn aaafsaht

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-794

Reference Citation

The crystal structure and related material properties of CrTe were obtained from the Materials Project database (MP-ID: mp-794, 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_CrTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13682875
_cell_length_b   4.13682875
_cell_length_c   6.32906600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001192
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrTe
_chemical_formula_sum   'Cr2 Te2'
_cell_volume   93.80052933
_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  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr1  1  0.00000000  0.00000000  0.50000000  1.0
  Te  Te2  1  0.33333300  0.66666700  0.75000000  1.0
  Te  Te3  1  0.66666700  0.33333300  0.25000000  1.0

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