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La2Th4Bi3N2

Alexandria ALEX

Alex-ID: agm004491069 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La2Th4Bi3N2
Alex-ID
agm004491069
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
318.75
ų
Cell a
4.8118
Å
Cell b
4.8118
Å
Cell c
14.1812
Å
α angle
99.77
°
β angle
99.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Th4Bi3N2
La
2.00 · 18.2%
Th
4.00 · 36.4%
Bi
3.00 · 27.3%
N
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1507
eV/atom
Formation energy
-0.9915
eV/atom
Corrected total energy
-77.9986
eV
Raw total energy
-77.9986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1614
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

A2B2C3D4_39_spg139

Decomposition

La5ThBi6 ThN Th3(BiN)2 Th

Computed at

2022-06-18 03:07:34.494083

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: agm004491069).

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 agm004491069
data_agm004491069
_cell_length_a     4.81180
_cell_length_b     4.81180
_cell_length_c     14.18122
_cell_angle_alpha  99.76771
_cell_angle_beta   99.76771
_cell_angle_gamma  90.00000
_cell_volume       318.75336
_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 0.30340 0.30340 0.60680 1.00000
  La2 La 0.69660 0.69660 0.39320 1.00000
  Th1 Th 0.41456 0.91456 0.82912 1.00000
  Th2 Th 0.91456 0.41456 0.82912 1.00000
  Th3 Th 0.08544 0.58544 0.17088 1.00000
  Th4 Th 0.58544 0.08544 0.17088 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.17720 0.17720 0.35440 1.00000
  Bi3 Bi 0.82280 0.82280 0.64560 1.00000
  N1 N 0.39646 0.39646 0.79292 1.00000
  N2 N 0.60354 0.60354 0.20708 1.00000
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