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LaCe2TmBi4

Alexandria ALEX

Alex-ID: agm037985683 · Space group: I-4m2 (#119)

Basic Information

Formula
LaCe2TmBi4
Alex-ID
agm037985683
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
273.99
ų
Cell a
7.9498
Å
Cell b
7.9498
Å
Cell c
7.9498
Å
α angle
131.75
°
β angle
131.75
°
γ angle
70.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe2TmBi4
La
1.00 · 12.5%
Ce
2.00 · 25.0%
Tm
1.00 · 12.5%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-0.8382
eV/atom
Corrected total energy
-43.4963
eV
Raw total energy
-43.4963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0252
eV
DOS at Fermi level
13.3519
Total magnetisation
1.6978
μB

Additional Information

Prototype ID

ABC2D4_39_spg82

Decomposition

La2CeBi3 CeTmBi2 CeBi

Computed at

2025-07-01 23:55:07

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: agm037985683).

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 agm037985683
data_agm037985683
_cell_length_a     7.94981
_cell_length_b     7.94981
_cell_length_c     7.94981
_cell_angle_alpha  131.74655
_cell_angle_beta   131.74655
_cell_angle_gamma  70.62962
_cell_volume       273.99490
_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 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.25000 0.75000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.75000 0.25000 0.50000 1.00000
  Bi1 Bi 0.99632 0.49632 0.50000 1.00000
  Bi2 Bi 0.50368 0.00368 0.50000 1.00000
  Bi3 Bi 0.75277 0.75277 0.00000 1.00000
  Bi4 Bi 0.24723 0.24723 0.00000 1.00000
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