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Tb4SmAs5

Alexandria ALEX

Alex-ID: agm060548165 · Space group: I4/m (#87)

Basic Information

Formula
Tb4SmAs5
Alex-ID
agm060548165
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
253.43
ų
Cell a
7.1955
Å
Cell b
7.1955
Å
Cell c
7.1955
Å
α angle
99.59
°
β angle
99.59
°
γ angle
131.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4SmAs5
Tb
4.00 · 40.0%
Sm
1.00 · 10.0%
As
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-1.5369
eV/atom
Corrected total energy
-61.8697
eV
Raw total energy
-61.8697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0700
eV
DOS at Fermi level
1.3482
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_1053_spg12

Decomposition

Tb3SmAs4 TbAs

Computed at

2025-01-17 16:14:23

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: agm060548165).

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 agm060548165
data_agm060548165
_cell_length_a     7.19547
_cell_length_b     7.19547
_cell_length_c     7.19547
_cell_angle_alpha  99.58659
_cell_angle_beta   99.58659
_cell_angle_gamma  131.83011
_cell_volume       253.42573
_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 0.39922 0.80006 0.19928 1.00000
  Tb2 Tb 0.80006 0.60078 0.40083 1.00000
  Tb3 Tb 0.19994 0.39922 0.59917 1.00000
  Tb4 Tb 0.60078 0.19994 0.80072 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  As1 As 0.89924 0.30240 0.20164 1.00000
  As2 As 0.30240 0.10076 0.40315 1.00000
  As3 As 0.69760 0.89924 0.59685 1.00000
  As4 As 0.10076 0.69760 0.79836 1.00000
  As5 As 0.50000 0.50000 0.00000 1.00000
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