Navigation

HEAS Data Platform · Materials Science Database

SmHo(ThSb2)2

Alexandria ALEX

Alex-ID: agm017295610 · Space group: I4/mmm (#139)

Basic Information

Formula
SmHo(ThSb2)2
Alex-ID
agm017295610
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
252.81
ų
Cell a
7.7400
Å
Cell b
7.7400
Å
Cell c
7.7400
Å
α angle
131.75
°
β angle
131.75
°
γ angle
70.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHo(ThSb2)2
Sm
1.00 · 12.5%
Ho
1.00 · 12.5%
Th
2.00 · 25.0%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-1.0267
eV/atom
Corrected total energy
-48.8499
eV
Raw total energy
-48.8499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0191
eV
DOS at Fermi level
4.1082
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_940_spg44

Decomposition

SmHo3(ThSb3)2 SmThSb2 SmTh3Sb4

Computed at

2025-03-12 23:39:43

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: agm017295610).

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 agm017295610
data_agm017295610
_cell_length_a     7.74001
_cell_length_b     7.74001
_cell_length_c     7.74001
_cell_angle_alpha  131.75426
_cell_angle_beta   131.75426
_cell_angle_gamma  70.61743
_cell_volume       252.81259
_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
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.25000 0.75000 0.50000 1.00000
  Th2 Th 0.75000 0.25000 0.50000 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.50000 1.00000
  Sb3 Sb 0.75296 0.75296 0.00000 1.00000
  Sb4 Sb 0.24704 0.24704 0.00000 1.00000
Get direct link