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NaSm2TmSe4

Alexandria ALEX

Alex-ID: agm078758554 · Space group: Cmmm (#65)

Basic Information

Formula
NaSm2TmSe4
Alex-ID
agm078758554
Elements
4
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
202.58
ų
Cell a
7.2215
Å
Cell b
7.2215
Å
Cell c
4.1062
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSm2TmSe4
Na
1.00 · 12.5%
Sm
2.00 · 25.0%
Tm
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-1.7390
eV/atom
Corrected total energy
-43.1124
eV
Raw total energy
-43.1124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
2.5442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_222_spg10

Decomposition

NaTmSe2 SmSe

Computed at

2025-01-09 18:11:33

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: agm078758554).

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 agm078758554
data_agm078758554
_cell_length_a     7.22145
_cell_length_b     7.22145
_cell_length_c     4.10622
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.91177
_cell_volume       202.57734
_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 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.75372 0.24628 0.50000 1.00000
  Se2 Se 0.24628 0.75372 0.50000 1.00000
  Se3 Se 0.76082 0.76082 0.00000 1.00000
  Se4 Se 0.23918 0.23918 0.00000 1.00000
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