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Tb2SmAs3

Alexandria ALEX

Alex-ID: agm005654043 · Space group: Immm (#71)

Basic Information

Formula
Tb2SmAs3
Alex-ID
agm005654043
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
153.24
ų
Cell a
4.1676
Å
Cell b
5.8879
Å
Cell c
7.2116
Å
α angle
114.09
°
β angle
106.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2SmAs3
Tb
2.00 · 33.3%
Sm
1.00 · 16.7%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-1.5339
eV/atom
Corrected total energy
-37.1399
eV
Raw total energy
-37.1399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0550
eV
DOS at Fermi level
0.8752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

Tb3SmAs4 TbSmAs2

Computed at

2023-08-07 04:40:26.187135

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: agm005654043).

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 agm005654043
data_agm005654043
_cell_length_a     4.16761
_cell_length_b     5.88789
_cell_length_c     7.21165
_cell_angle_alpha  114.09314
_cell_angle_beta   106.79510
_cell_angle_gamma  90.00000
_cell_volume       153.24022
_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 0.66627 0.16627 0.33254 1.00000
  Tb2 Tb 0.33373 0.83373 0.66746 1.00000
  Sm1 Sm 0.00000 0.50000 0.00000 1.00000
  As1 As 0.33087 0.33087 0.66174 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  As3 As 0.66913 0.66913 0.33826 1.00000
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