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CePm3(ThSb2)4

Alexandria ALEX

Alex-ID: agm047277692 · Space group: R-3m (#166)

Basic Information

Formula
CePm3(ThSb2)4
Alex-ID
agm047277692
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
515.78
ų
Cell a
8.9924
Å
Cell b
8.9924
Å
Cell c
8.9924
Å
α angle
60.14
°
β angle
60.14
°
γ angle
60.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm3(ThSb2)4
Ce
1.00 · 6.3%
Pm
3.00 · 18.8%
Th
4.00 · 25.0%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-1.0427
eV/atom
Corrected total energy
-99.5371
eV
Raw total energy
-99.5371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9943
Total magnetisation
0.9549
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Pm3ThSb4 CeTh3Sb4

Computed at

2025-02-06 12:03:46

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: agm047277692).

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 agm047277692
data_agm047277692
_cell_length_a     8.99244
_cell_length_b     8.99244
_cell_length_c     8.99244
_cell_angle_alpha  60.13732
_cell_angle_beta   60.13732
_cell_angle_gamma  60.13732
_cell_volume       515.78269
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.00000 0.50000 0.50000 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.00000 0.00000 0.50000 1.00000
  Th3 Th 0.50000 0.00000 0.00000 1.00000
  Th4 Th 0.00000 0.50000 0.00000 1.00000
  Sb1 Sb 0.75044 0.25035 0.75044 1.00000
  Sb2 Sb 0.25035 0.75044 0.75044 1.00000
  Sb3 Sb 0.74976 0.74976 0.74976 1.00000
  Sb4 Sb 0.75044 0.75044 0.25035 1.00000
  Sb5 Sb 0.24956 0.24956 0.74965 1.00000
  Sb6 Sb 0.25024 0.25024 0.25024 1.00000
  Sb7 Sb 0.74965 0.24956 0.24956 1.00000
  Sb8 Sb 0.24956 0.74965 0.24956 1.00000
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