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Pm2ThSb4

Alexandria ALEX

Alex-ID: agm003454792 · Space group: Cmcm (#63)

Basic Information

Formula
Pm2ThSb4
Alex-ID
agm003454792
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
467.57
ų
Cell a
4.5206
Å
Cell b
8.0796
Å
Cell c
13.3339
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2ThSb4
Pm
4.00 · 28.6%
Th
2.00 · 14.3%
Sb
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2691
eV/atom
Formation energy
-0.7441
eV/atom
Corrected total energy
-77.2434
eV
Raw total energy
-77.2434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1971
eV
DOS at Fermi level
5.7637
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_731_spg63

Decomposition

ThSb2 PmSb

Computed at

2022-02-19 11:14:26.709893

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: agm003454792).

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 agm003454792
data_agm003454792
_cell_length_a     4.52061
_cell_length_b     8.07959
_cell_length_c     13.33394
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.24556
_cell_volume       467.57188
_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
  Pm1 Pm 0.12978 0.25955 0.44193 1.00000
  Pm2 Pm 0.87022 0.74045 0.94193 1.00000
  Pm3 Pm 0.12978 0.25955 0.05807 1.00000
  Pm4 Pm 0.87022 0.74045 0.55807 1.00000
  Th1 Th 0.61183 0.22366 0.75000 1.00000
  Th2 Th 0.38817 0.77634 0.25000 1.00000
  Sb1 Sb 0.76226 0.52453 0.14112 1.00000
  Sb2 Sb 0.76226 0.52453 0.35888 1.00000
  Sb3 Sb 0.23774 0.47547 0.85888 1.00000
  Sb4 Sb 0.23774 0.47547 0.64112 1.00000
  Sb5 Sb 0.97565 0.95129 0.75000 1.00000
  Sb6 Sb 0.02435 0.04871 0.25000 1.00000
  Sb7 Sb 0.50000 0.00000 0.00000 1.00000
  Sb8 Sb 0.50000 0.00000 0.50000 1.00000
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