CrTe6Rh3Se2
Alexandria ALEXAlex-ID: agm071553515 · Space group: P4_332 (#212)
Basic Information
Formula
CrTe6Rh3Se2
Alex-ID
agm071553515
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,214.96
ų
Cell a
10.6706
Å
Cell b
10.6706
Å
Cell c
10.6706
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CrTe6Rh3Se2
Cr
4.00 · 8.3%
Te
24.00 · 50.0%
Rh
12.00 · 25.0%
Se
8.00 · 16.7%
Energy & Stability
Energy above hull
0.1554
eV/atom
Formation energy
-0.2871
eV/atom
Corrected total energy
-243.8173
eV
Raw total energy
-243.8173
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
26.7113
Total magnetisation
9.5357
μB
Additional Information
Prototype ID
AB2C3D6_656_spg212
Decomposition
CrSe2 Te2Rh
Computed at
2024-09-09 22:39:52.772570
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071553515).
Reference
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071553515
data_agm071553515
_cell_length_a 10.67057
_cell_length_b 10.67057
_cell_length_c 10.67057
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1214.96155
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr1 Cr 0.12500 0.12500 0.12500 1.00000
Cr2 Cr 0.37500 0.87500 0.62500 1.00000
Cr3 Cr 0.87500 0.62500 0.37500 1.00000
Cr4 Cr 0.62500 0.37500 0.87500 1.00000
Te1 Te 0.37588 0.87019 0.37260 1.00000
Te2 Te 0.12412 0.12981 0.87260 1.00000
Te3 Te 0.62412 0.37019 0.12740 1.00000
Te4 Te 0.87588 0.62981 0.62740 1.00000
Te5 Te 0.37260 0.37588 0.87019 1.00000
Te6 Te 0.87260 0.12412 0.12981 1.00000
Te7 Te 0.12740 0.62412 0.37019 1.00000
Te8 Te 0.62740 0.87588 0.62981 1.00000
Te9 Te 0.87019 0.37260 0.37588 1.00000
Te10 Te 0.12981 0.87260 0.12412 1.00000
Te11 Te 0.37019 0.12740 0.62412 1.00000
Te12 Te 0.62981 0.62740 0.87588 1.00000
Te13 Te 0.12019 0.12588 0.37740 1.00000
Te14 Te 0.37981 0.87412 0.87740 1.00000
Te15 Te 0.62019 0.37412 0.62260 1.00000
Te16 Te 0.87981 0.62588 0.12260 1.00000
Te17 Te 0.62588 0.12260 0.87981 1.00000
Te18 Te 0.37412 0.62260 0.62019 1.00000
Te19 Te 0.87412 0.87740 0.37981 1.00000
Te20 Te 0.12588 0.37740 0.12019 1.00000
Te21 Te 0.62260 0.62019 0.37412 1.00000
Te22 Te 0.12260 0.87981 0.62588 1.00000
Te23 Te 0.37740 0.12019 0.12588 1.00000
Te24 Te 0.87740 0.37981 0.87412 1.00000
Rh1 Rh 0.62500 0.86954 0.38046 1.00000
Rh2 Rh 0.87500 0.13046 0.88046 1.00000
Rh3 Rh 0.37500 0.36954 0.11954 1.00000
Rh4 Rh 0.12500 0.63046 0.61954 1.00000
Rh5 Rh 0.38046 0.62500 0.86954 1.00000
Rh6 Rh 0.88046 0.87500 0.13046 1.00000
Rh7 Rh 0.11954 0.37500 0.36954 1.00000
Rh8 Rh 0.61954 0.12500 0.63046 1.00000
Rh9 Rh 0.86954 0.38046 0.62500 1.00000
Rh10 Rh 0.13046 0.88046 0.87500 1.00000
Rh11 Rh 0.36954 0.11954 0.37500 1.00000
Rh12 Rh 0.63046 0.61954 0.12500 1.00000
Se1 Se 0.89531 0.89531 0.89531 1.00000
Se2 Se 0.60469 0.10469 0.39531 1.00000
Se3 Se 0.10469 0.39531 0.60469 1.00000
Se4 Se 0.39531 0.60469 0.10469 1.00000
Se5 Se 0.14531 0.64531 0.85469 1.00000
Se6 Se 0.35469 0.35469 0.35469 1.00000
Se7 Se 0.64531 0.85469 0.14531 1.00000
Se8 Se 0.85469 0.14531 0.64531 1.00000
