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LaPm3(ThSb3)2

Alexandria ALEX

Alex-ID: agm046834067 · Space group: C2/m (#12)

Basic Information

Formula
LaPm3(ThSb3)2
Alex-ID
agm046834067
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
391.14
ų
Cell a
7.8397
Å
Cell b
7.8397
Å
Cell c
7.8034
Å
α angle
80.38
°
β angle
99.62
°
γ angle
59.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm3(ThSb3)2
La
1.00 · 8.3%
Pm
3.00 · 25.0%
Th
2.00 · 16.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-1.1290
eV/atom
Corrected total energy
-72.3063
eV
Raw total energy
-72.3063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
3.1897
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Pm2ThSb3 La3Pm(ThSb3)2

Computed at

2024-12-04 10:11:31

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: agm046834067).

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 agm046834067
data_agm046834067
_cell_length_a     7.83967
_cell_length_b     7.83967
_cell_length_c     7.80342
_cell_angle_alpha  80.38078
_cell_angle_beta   99.61922
_cell_angle_gamma  59.93157
_cell_volume       391.14482
_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
  La1 La 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.16494 0.16494 0.00000 1.00000
  Pm2 Pm 0.83506 0.83506 0.00000 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.33285 0.33285 0.50000 1.00000
  Th2 Th 0.66715 0.66715 0.50000 1.00000
  Sb1 Sb 0.42148 0.91557 0.75263 1.00000
  Sb2 Sb 0.25373 0.74627 0.24861 1.00000
  Sb3 Sb 0.57852 0.08443 0.24737 1.00000
  Sb4 Sb 0.08443 0.57852 0.75263 1.00000
  Sb5 Sb 0.74627 0.25373 0.75139 1.00000
  Sb6 Sb 0.91557 0.42148 0.24737 1.00000
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