Navigation

HEAS Data Platform · Materials Science Database

NaCrTeSe

Alexandria ALEX

Alex-ID: agm040936095 · Space group: R3m (#160)

Basic Information

Formula
NaCrTeSe
Alex-ID
agm040936095
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
96.57
ų
Cell a
7.6392
Å
Cell b
7.6392
Å
Cell c
7.6392
Å
α angle
29.65
°
β angle
29.65
°
γ angle
29.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCrTeSe
Na
1.00 · 25.0%
Cr
1.00 · 25.0%
Te
1.00 · 25.0%
Se
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
-0.6245
eV/atom
Corrected total energy
-20.0725
eV
Raw total energy
-20.0725
eV

Electronic Structure

Indirect band gap
0.4503
eV
Direct band gap
0.9045
eV
DOS at Fermi level
-0.0121
Total magnetisation
3.0082
μB

Additional Information

Prototype ID

ABCD_117_spg8

Decomposition

NaCrTe2 NaCrSe2

Computed at

2025-04-16 16:24:57

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: agm040936095).

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
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm040936095
data_agm040936095
_cell_length_a     7.63920
_cell_length_b     7.63920
_cell_length_c     7.63920
_cell_angle_alpha  29.64605
_cell_angle_beta   29.64605
_cell_angle_gamma  29.64605
_cell_volume       96.56598
_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
  Na1 Na 0.40606 0.40606 0.40606 1.00000
  Cr1 Cr 0.55839 0.55839 0.55839 1.00000
  Te1 Te 0.96189 0.96189 0.96189 1.00000
  Se1 Se 0.16474 0.16474 0.16474 1.00000
Get direct link