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TbSm2As3

Alexandria ALEX

Alex-ID: agm077480255 · Space group: C2/m (#12)

Basic Information

Formula
TbSm2As3
Alex-ID
agm077480255
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.80
ų
Cell a
7.2521
Å
Cell b
7.2521
Å
Cell c
11.8391
Å
α angle
65.90
°
β angle
114.10
°
γ angle
146.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm2As3
Tb
2.00 · 16.7%
Sm
4.00 · 33.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-1.5299
eV/atom
Corrected total energy
-74.4153
eV
Raw total energy
-74.4153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
2.0877
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4886_spg2

Decomposition

TbSmAs2 SmAs

Computed at

2025-01-14 06:44:16

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: agm077480255).

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 agm077480255
data_agm077480255
_cell_length_a     7.25210
_cell_length_b     7.25210
_cell_length_c     11.83907
_cell_angle_alpha  65.89618
_cell_angle_beta   114.10382
_cell_angle_gamma  146.38039
_cell_volume       311.80063
_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
  Tb1 Tb 0.33261 0.66739 0.16603 1.00000
  Tb2 Tb 0.66739 0.33261 0.83397 1.00000
  Sm1 Sm 0.33448 0.66552 0.66761 1.00000
  Sm2 Sm 0.66552 0.33448 0.33239 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Sm4 Sm 0.00000 0.00000 0.50000 1.00000
  As1 As 0.33147 0.66853 0.91742 1.00000
  As2 As 0.00294 0.99706 0.75162 1.00000
  As3 As 0.33271 0.66729 0.41477 1.00000
  As4 As 0.99706 0.00294 0.24838 1.00000
  As5 As 0.66853 0.33147 0.08258 1.00000
  As6 As 0.66729 0.33271 0.58523 1.00000
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