CrTe

Traditional Materials TRA

MP-ID: mp-1079818 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

CrTe

MP-ID

mp-1079818

Elements

Sites

Density

6.4245

g/cm³

Volume

185.68

Å³

Cell a

4.1233

Cell b

6.2733

Cell c

7.1785

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

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
28.46	3.1366	10.6	(0,2,0)
28.65	3.1154	50.4	(0,1,2)
28.74	3.1063	100.0	(1,1,1)
38.10	2.3619	27.1	(0,2,2)
38.17	2.3579	53.8	(1,2,1)
43.74	2.0696	42.7	(1,0,3)
43.92	2.0616	21.1	(2,0,0)
50.51	1.8068	10.2	(0,3,2)
50.57	1.8051	20.5	(1,3,1)
53.01	1.7274	8.2	(1,2,3)
53.08	1.7254	8.9	(0,1,4)
53.16	1.7228	4.1	(2,2,0)
53.28	1.7193	17.6	(2,1,2)
58.89	1.5683	8.5	(0,4,0)
59.33	1.5577	6.8	(0,2,4)
59.52	1.5532	13.7	(2,2,2)
68.96	1.3619	4.0	(0,3,4)
69.13	1.3588	7.9	(2,3,2)
71.14	1.3253	7.3	(1,1,5)
71.27	1.3232	7.3	(2,1,4)
71.49	1.3197	7.2	(3,1,1)
76.16	1.2500	15.4	(1,4,3)
76.29	1.2482	7.7	(2,4,0)
76.55	1.2446	6.2	(1,2,5)

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Energy Properties

Formation Energy/atom

-0.24723

eV/atom

Energy/atom

-6.64540

eV/atom

Energy above Hull

0.1407

eV/atom

Uncorrected Energy

-6.4344

eV/atom

Volume/atom

23.21

Å³

c/a Ratio

1.7410

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.7066

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.084590

μB/Å³

Elastic Properties

Elastic data not available

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)

aaadmtqi aaadsryc aaadzzax aaaeulkr aaafbvvm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079818

Reference Citation

The crystal structure and related material properties of CrTe were obtained from the Materials Project database (MP-ID: mp-1079818, 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   4.12328100
_cell_length_b   6.27327000
_cell_length_c   7.17848800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrTe
_chemical_formula_sum   'Cr4 Te4'
_cell_volume   185.68203681
_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
  Cr  Cr0  1  0.75000000  0.49695200  0.25472900  1.0
  Cr  Cr1  1  0.75000000  0.99695200  0.24527100  1.0
  Cr  Cr2  1  0.25000000  0.50304800  0.74527100  1.0
  Cr  Cr3  1  0.25000000  0.00304800  0.75472900  1.0
  Te  Te4  1  0.75000000  0.25387600  0.91677200  1.0
  Te  Te5  1  0.75000000  0.75387600  0.58322800  1.0
  Te  Te6  1  0.25000000  0.74612400  0.08322800  1.0
  Te  Te7  1  0.25000000  0.24612400  0.41677200  1.0

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