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La4Pr2Bi3H2

Alexandria ALEX

Alex-ID: agm004490519 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La4Pr2Bi3H2
Alex-ID
agm004490519
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
319.68
ų
Cell a
4.8841
Å
Cell b
4.8841
Å
Cell c
13.8390
Å
α angle
100.16
°
β angle
100.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Pr2Bi3H2
La
4.00 · 36.4%
Pr
2.00 · 18.2%
Bi
3.00 · 27.3%
H
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1181
eV/atom
Formation energy
-0.6741
eV/atom
Corrected total energy
-54.8147
eV
Raw total energy
-54.8147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4788
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_39_spg139

Decomposition

LaPr3H8 La5Bi3 Pr5Bi3

Computed at

2022-06-17 21:32:25.669438

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: agm004490519).

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 agm004490519
data_agm004490519
_cell_length_a     4.88410
_cell_length_b     4.88410
_cell_length_c     13.83901
_cell_angle_alpha  100.16372
_cell_angle_beta   100.16372
_cell_angle_gamma  90.00000
_cell_volume       319.67769
_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 0.41599 0.91599 0.83199 1.00000
  La2 La 0.91599 0.41599 0.83199 1.00000
  La3 La 0.08401 0.58401 0.16801 1.00000
  La4 La 0.58401 0.08401 0.16801 1.00000
  Pr1 Pr 0.29984 0.29984 0.59969 1.00000
  Pr2 Pr 0.70016 0.70016 0.40031 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.17607 0.17607 0.35215 1.00000
  Bi3 Bi 0.82393 0.82393 0.64785 1.00000
  H1 H 0.39289 0.39289 0.78578 1.00000
  H2 H 0.60711 0.60711 0.21422 1.00000
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