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Ce2HoErSb5

Alexandria ALEX

Alex-ID: agm005174891 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ce2HoErSb5
Alex-ID
agm005174891
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
322.72
ų
Cell a
5.2943
Å
Cell b
5.2943
Å
Cell c
11.5136
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2HoErSb5
Ce
2.00 · 22.2%
Ho
1.00 · 11.1%
Er
1.00 · 11.1%
Sb
5.00 · 55.6%

Energy & Stability

Energy above hull
0.7142
eV/atom
Formation energy
-0.2778
eV/atom
Corrected total energy
-44.1211
eV
Raw total energy
-44.1211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7382
Total magnetisation
1.7030
μB

Additional Information

Prototype ID

ABC2D5_27_spg123

Decomposition

Ce3Sb4 HoEr3Sb4 Ho3ErSb4 CeSb2

Computed at

2023-01-19 13:54:16.670182

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: agm005174891).

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 agm005174891
data_agm005174891
_cell_length_a     5.29430
_cell_length_b     5.29430
_cell_length_c     11.51358
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       322.72089
_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
  Ce1 Ce 0.50000 0.50000 0.28780 1.00000
  Ce2 Ce 0.50000 0.50000 0.71220 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.50000 1.00000
  Sb3 Sb 0.00000 0.00000 0.75326 1.00000
  Sb4 Sb 0.00000 0.00000 0.24674 1.00000
  Sb5 Sb 0.50000 0.50000 0.00000 1.00000
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