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NaCr5Te8

Alexandria ALEX

Alex-ID: agm006116073 · Space group: Cm (#8)

Basic Information

Formula
NaCr5Te8
Alex-ID
agm006116073
Elements
3
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
378.67
ų
Cell a
3.9912
Å
Cell b
9.4555
Å
Cell c
10.6025
Å
α angle
105.22
°
β angle
100.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCr5Te8
Na
1.00 · 7.1%
Cr
5.00 · 35.7%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
-0.2762
eV/atom
Corrected total energy
-78.4366
eV
Raw total energy
-78.4366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1043
eV
DOS at Fermi level
4.6232
Total magnetisation
15.0388
μB

Additional Information

Prototype ID

AB5C8_3_spg8

Decomposition

Cr2Te3 NaCrTe2

Computed at

2023-08-11 05:51:00.906327

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: agm006116073).

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 agm006116073
data_agm006116073
_cell_length_a     3.99120
_cell_length_b     9.45554
_cell_length_c     10.60253
_cell_angle_alpha  105.22222
_cell_angle_beta   100.84886
_cell_angle_gamma  90.00001
_cell_volume       378.67289
_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 0.45672 0.49338 0.91344 1.00000
  Cr1 Cr 0.29914 0.67365 0.59827 1.00000
  Cr2 Cr 0.70678 0.32909 0.41357 1.00000
  Cr3 Cr 0.34650 0.02498 0.69299 1.00000
  Cr4 Cr 0.65911 0.97435 0.31823 1.00000
  Cr5 Cr 0.00431 0.00209 0.00862 1.00000
  Te1 Te 0.24094 0.15289 0.48188 1.00000
  Te2 Te 0.76494 0.84680 0.52988 1.00000
  Te3 Te 0.17519 0.49300 0.35038 1.00000
  Te4 Te 0.83107 0.50911 0.66214 1.00000
  Te5 Te 0.08525 0.81409 0.17049 1.00000
  Te6 Te 0.92139 0.18568 0.84278 1.00000
  Te7 Te 0.43007 0.84206 0.86014 1.00000
  Te8 Te 0.57859 0.15883 0.15717 1.00000
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