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LaCe2HoSb4

Alexandria ALEX

Alex-ID: agm040771098 · Space group: P2/m (#10)

Basic Information

Formula
LaCe2HoSb4
Alex-ID
agm040771098
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
258.05
ų
Cell a
7.7997
Å
Cell b
4.5018
Å
Cell c
7.7940
Å
α angle
90.00
°
β angle
109.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe2HoSb4
La
1.00 · 12.5%
Ce
2.00 · 25.0%
Ho
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-1.1106
eV/atom
Corrected total energy
-46.7484
eV
Raw total energy
-46.7484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
13.1483
Total magnetisation
1.5614
μB

Additional Information

Prototype ID

ABC2D4_1071_spg1

Decomposition

CeHoSb2 La4CeSb5 CeSb

Computed at

2024-11-29 19:04:08.278949

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: agm040771098).

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 agm040771098
data_agm040771098
_cell_length_a     7.79974
_cell_length_b     4.50178
_cell_length_c     7.79399
_cell_angle_alpha  90.00000
_cell_angle_beta   109.44979
_cell_angle_gamma  90.00000
_cell_volume       258.05099
_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 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.24729 0.00000 0.74174 1.00000
  Sb2 Sb 0.75271 0.00000 0.25826 1.00000
  Sb3 Sb 0.25255 0.50000 0.25798 1.00000
  Sb4 Sb 0.74745 0.50000 0.74202 1.00000
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