Basic Information
Formula
Cr2FeTe4
MP-ID
mp-1025380
Elements
3
Sites
7
Density
6.7941
g/cm³
Volume
163.81
ų
Cell a
7.0507
Å
Cell b
7.0507
Å
Cell c
6.9439
Å
α Angle
60.59
°
β Angle
60.59
°
γ Angle
33.56
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.86 | 5.9612 | 3.2 | (0,0,1) |
| 14.88 | 5.9522 | 4.0 | (1,1,1) |
| 15.29 | 5.7952 | 1.9 | (1,1,0) |
| 23.16 | 3.8407 | 3.5 | (1,0,0) |
| 25.36 | 3.5118 | 4.8 | (1,0,1) |
| 25.66 | 3.4720 | 1.3 | (1,1,2) |
| 26.42 | 3.3736 | 1.1 | (2,2,1) |
| 29.74 | 3.0045 | 100.0 | (1,0,-1) |
| 29.76 | 3.0022 | 59.6 | (2,1,1) |
| 29.98 | 2.9806 | 31.7 | (0,0,2) |
| 30.03 | 2.9761 | 51.2 | (2,2,2) |
| 30.86 | 2.8976 | 20.9 | (2,2,0) |
| 31.94 | 2.8023 | 2.5 | (2,1,0) |
| 34.84 | 2.5749 | 1.8 | (2,1,2) |
| 40.34 | 2.2360 | 30.8 | (2,1,-1) |
| 40.37 | 2.2341 | 36.1 | (3,2,1) |
| 40.52 | 2.2265 | 15.9 | (1,1,-2) |
| 40.59 | 2.2228 | 13.4 | (3,3,2) |
| 41.07 | 2.1977 | 1.0 | (3,3,1) |
| 41.38 | 2.1820 | 1.3 | (1,0,-2) |
| 44.51 | 2.0354 | 31.1 | (1,-1,0) |
| 45.06 | 2.0121 | 59.3 | (2,1,3) |
| 54.17 | 1.6932 | 12.3 | (3,2,-1) |
| 54.21 | 1.6919 | 16.2 | (4,3,1) |
Energy Properties
Formation Energy/atom
-0.35358
eV/atom
Energy/atom
-6.11777
eV/atom
Energy above Hull
0.0784
eV/atom
Uncorrected Energy
-5.8766
eV/atom
Volume/atom
23.40
ų
c/a Ratio
0.9849
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
8.7621
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.053490
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Te · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.483
Family
Te-rich Multi-Component
Matrix Element
Te · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025380
Reference Citation
The crystal structure and related material properties of Cr2FeTe4 were obtained from the Materials Project database (MP-ID: mp-1025380, 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_Cr2FeTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05068551
_cell_length_b 7.05068551
_cell_length_c 6.94393901
_cell_angle_alpha 60.59250324
_cell_angle_beta 60.59250324
_cell_angle_gamma 33.55750345
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2FeTe4
_chemical_formula_sum 'Cr2 Fe1 Te4'
_cell_volume 163.81162040
_cell_formula_units_Z 1
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 0.74817000 0.74817000 0.26474200 1.0
Cr Cr1 1 0.25183000 0.25183000 0.73525800 1.0
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1.0
Te Te3 1 0.87936900 0.87936900 0.45724600 1.0
Te Te4 1 0.12063100 0.12063100 0.54275400 1.0
Te Te5 1 0.62623600 0.62623600 0.03806300 1.0
Te Te6 1 0.37376400 0.37376400 0.96193700 1.0
