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Na3Tl(CrSe2)4

Alexandria ALEX

Alex-ID: agm044223900 · Space group: R-3m (#166)

Basic Information

Formula
Na3Tl(CrSe2)4
Alex-ID
agm044223900
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
351.97
ų
Cell a
8.2914
Å
Cell b
8.2914
Å
Cell c
8.2914
Å
α angle
54.56
°
β angle
54.56
°
γ angle
54.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Tl(CrSe2)4
Na
3.00 · 18.8%
Tl
1.00 · 6.3%
Cr
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-0.7111
eV/atom
Corrected total energy
-84.1201
eV
Raw total energy
-84.1201
eV

Electronic Structure

Indirect band gap
0.2082
eV
Direct band gap
0.5152
eV
DOS at Fermi level
0.1991
Total magnetisation
12.0021
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

TlCr3Se5 Tl2Se NaCrSe2

Computed at

2025-03-01 08:07:14

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: agm044223900).

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 agm044223900
data_agm044223900
_cell_length_a     8.29139
_cell_length_b     8.29139
_cell_length_c     8.29139
_cell_angle_alpha  54.56212
_cell_angle_beta   54.56212
_cell_angle_gamma  54.56212
_cell_volume       351.97174
_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 0.00000 0.00000 0.50000 1.00000
  Na2 Na 0.50000 0.00000 0.00000 1.00000
  Na3 Na 0.00000 0.50000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
  Cr3 Cr 0.50000 0.50000 0.00000 1.00000
  Cr4 Cr 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.73457 0.22814 0.22814 1.00000
  Se2 Se 0.22814 0.22814 0.73457 1.00000
  Se3 Se 0.26823 0.26823 0.26823 1.00000
  Se4 Se 0.22814 0.73457 0.22814 1.00000
  Se5 Se 0.77186 0.26543 0.77186 1.00000
  Se6 Se 0.73177 0.73177 0.73177 1.00000
  Se7 Se 0.77186 0.77186 0.26543 1.00000
  Se8 Se 0.26543 0.77186 0.77186 1.00000
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