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LaCe2(TmSb2)3

Alexandria ALEX

Alex-ID: agm026609258 · Space group: C2/m (#12)

Basic Information

Formula
LaCe2(TmSb2)3
Alex-ID
agm026609258
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
371.66
ų
Cell a
9.9136
Å
Cell b
9.9136
Å
Cell c
8.8650
Å
α angle
77.42
°
β angle
102.58
°
γ angle
154.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe2(TmSb2)3
La
1.00 · 8.3%
Ce
2.00 · 16.7%
Tm
3.00 · 25.0%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-1.0922
eV/atom
Corrected total energy
-68.0499
eV
Raw total energy
-68.0499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
12.7434
Total magnetisation
1.4462
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

La4CeSb5 CeTmSb2 TmSb

Computed at

2024-11-29 18:00:42.410576

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: agm026609258).

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 agm026609258
data_agm026609258
_cell_length_a     9.91363
_cell_length_b     9.91363
_cell_length_c     8.86501
_cell_angle_alpha  77.41591
_cell_angle_beta   102.58409
_cell_angle_gamma  154.04506
_cell_volume       371.66368
_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 0.50000 1.00000
  Ce1 Ce 0.83309 0.16691 0.16685 1.00000
  Ce2 Ce 0.16691 0.83309 0.83315 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.83449 0.16551 0.66727 1.00000
  Tm3 Tm 0.16551 0.83449 0.33273 1.00000
  Sb1 Sb 0.32902 0.67098 0.42090 1.00000
  Sb2 Sb 0.66449 0.33551 0.08839 1.00000
  Sb3 Sb 0.67098 0.32902 0.57910 1.00000
  Sb4 Sb 0.99848 0.00152 0.76085 1.00000
  Sb5 Sb 0.00152 0.99848 0.23915 1.00000
  Sb6 Sb 0.33551 0.66449 0.91161 1.00000
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