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Na3Sm(TmSe3)2

Alexandria ALEX

Alex-ID: agm017751338 · Space group: C2/m (#12)

Basic Information

Formula
Na3Sm(TmSe3)2
Alex-ID
agm017751338
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
312.49
ų
Cell a
9.4421
Å
Cell b
9.4421
Å
Cell c
8.4931
Å
α angle
75.09
°
β angle
75.09
°
γ angle
25.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Sm(TmSe3)2
Na
3.00 · 25.0%
Sm
1.00 · 8.3%
Tm
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-1.6918
eV/atom
Corrected total energy
-58.8686
eV
Raw total energy
-58.8686
eV

Electronic Structure

Indirect band gap
1.8330
eV
Direct band gap
1.9493
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

NaSmSe2 NaTmSe2

Computed at

2024-11-15 08:56:48.996943

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: agm017751338).

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 agm017751338
data_agm017751338
_cell_length_a     9.44214
_cell_length_b     9.44214
_cell_length_c     8.49309
_cell_angle_alpha  75.09025
_cell_angle_beta   75.09025
_cell_angle_gamma  25.33085
_cell_volume       312.49297
_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
  Na2 Na 0.16622 0.16622 0.16784 1.00000
  Na3 Na 0.83378 0.83378 0.83216 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.16796 0.16796 0.66480 1.00000
  Tm2 Tm 0.83204 0.83204 0.33520 1.00000
  Se1 Se 0.66487 0.66487 0.89940 1.00000
  Se2 Se 0.32791 0.32791 0.56911 1.00000
  Se3 Se 0.33513 0.33513 0.10060 1.00000
  Se4 Se 0.99314 0.99314 0.24633 1.00000
  Se5 Se 0.00686 0.00686 0.75367 1.00000
  Se6 Se 0.67209 0.67209 0.43089 1.00000
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