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La2Pr(ThSb2)3

Alexandria ALEX

Alex-ID: agm039293299 · Space group: C2/m (#12)

Basic Information

Formula
La2Pr(ThSb2)3
Alex-ID
agm039293299
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
400.08
ų
Cell a
7.8763
Å
Cell b
7.8763
Å
Cell c
7.8897
Å
α angle
80.42
°
β angle
99.58
°
γ angle
60.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr(ThSb2)3
La
2.00 · 16.7%
Pr
1.00 · 8.3%
Th
3.00 · 25.0%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-1.0938
eV/atom
Corrected total energy
-74.7658
eV
Raw total energy
-74.7658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2842
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

LaThSb2 LaPr2(ThSb2)3

Computed at

2024-12-23 12:29:20

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: agm039293299).

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 agm039293299
data_agm039293299
_cell_length_a     7.87628
_cell_length_b     7.87628
_cell_length_c     7.88966
_cell_angle_alpha  80.41535
_cell_angle_beta   99.58465
_cell_angle_gamma  60.08480
_cell_volume       400.07988
_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 0.33356 0.33356 0.50000 1.00000
  La2 La 0.66644 0.66644 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.16757 0.16757 0.00000 1.00000
  Th2 Th 0.83243 0.83243 0.00000 1.00000
  Th3 Th 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.41702 0.91512 0.75499 1.00000
  Sb2 Sb 0.24639 0.75361 0.24331 1.00000
  Sb3 Sb 0.58298 0.08488 0.24501 1.00000
  Sb4 Sb 0.08488 0.58298 0.75499 1.00000
  Sb5 Sb 0.75361 0.24639 0.75669 1.00000
  Sb6 Sb 0.91512 0.41702 0.24501 1.00000
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