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NaTmSe2

Alexandria ALEX

Alex-ID: agm046446020 · Space group: Fd-3m (#227)

Basic Information

Formula
NaTmSe2
Alex-ID
agm046446020
Elements
3
Sites
16
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
403.03
ų
Cell a
8.2912
Å
Cell b
8.2912
Å
Cell c
8.2912
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTmSe2
Na
4.00 · 25.0%
Tm
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-1.6912
eV/atom
Corrected total energy
-78.1459
eV
Raw total energy
-78.1459
eV

Electronic Structure

Indirect band gap
1.8550
eV
Direct band gap
1.8550
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_10435_spg141

Decomposition

NaTmSe2

Computed at

2024-11-15 09:27:58.598181

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: agm046446020).

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 agm046446020
data_agm046446020
_cell_length_a     8.29119
_cell_length_b     8.29119
_cell_length_c     8.29119
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       403.02864
_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 0.62500 0.62500 0.62500 1.00000
  Na2 Na 0.62500 0.12500 0.62500 1.00000
  Na3 Na 0.12500 0.62500 0.62500 1.00000
  Na4 Na 0.62500 0.62500 0.12500 1.00000
  Tm1 Tm 0.12500 0.12500 0.12500 1.00000
  Tm2 Tm 0.12500 0.62500 0.12500 1.00000
  Tm3 Tm 0.62500 0.12500 0.12500 1.00000
  Tm4 Tm 0.12500 0.12500 0.62500 1.00000
  Se1 Se 0.89557 0.36814 0.36814 1.00000
  Se2 Se 0.36814 0.36814 0.89557 1.00000
  Se3 Se 0.88186 0.88186 0.35443 1.00000
  Se4 Se 0.35443 0.88186 0.88186 1.00000
  Se5 Se 0.36814 0.89557 0.36814 1.00000
  Se6 Se 0.36814 0.36814 0.36814 1.00000
  Se7 Se 0.88186 0.88186 0.88186 1.00000
  Se8 Se 0.88186 0.35443 0.88186 1.00000
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