Navigation

HEAS Data Platform · Materials Science Database

LaPm2ThBi4

Alexandria ALEX

Alex-ID: agm041237334 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
LaPm2ThBi4
Alex-ID
agm041237334
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
277.54
ų
Cell a
7.9665
Å
Cell b
4.6195
Å
Cell c
8.0001
Å
α angle
90.00
°
β angle
109.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm2ThBi4
La
1.00 · 12.5%
Pm
2.00 · 25.0%
Th
1.00 · 12.5%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.8933
eV/atom
Corrected total energy
-44.5217
eV
Raw total energy
-44.5216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7999
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

Pm3ThBi4 La2PmThBi4

Computed at

2024-12-03 09:17:27

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: agm041237334).

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 agm041237334
data_agm041237334
_cell_length_a     7.96647
_cell_length_b     4.61953
_cell_length_c     8.00010
_cell_angle_alpha  90.00000
_cell_angle_beta   109.49228
_cell_angle_gamma  90.00000
_cell_volume       277.54029
_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 0.00000 1.00000
  Pm1 Pm 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.74763 0.00000 0.25181 1.00000
  Bi2 Bi 0.25237 0.00000 0.74819 1.00000
  Bi3 Bi 0.74622 0.50000 0.74569 1.00000
  Bi4 Bi 0.25378 0.50000 0.25431 1.00000
Get direct link