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CeErTh2Sb5

Alexandria ALEX

Alex-ID: agm005174889 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CeErTh2Sb5
Alex-ID
agm005174889
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
319.62
ų
Cell a
5.2521
Å
Cell b
5.2521
Å
Cell c
11.5871
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeErTh2Sb5
Ce
1.00 · 11.1%
Er
1.00 · 11.1%
Th
2.00 · 22.2%
Sb
5.00 · 55.6%

Energy & Stability

Energy above hull
0.7485
eV/atom
Formation energy
-0.2225
eV/atom
Corrected total energy
-47.9563
eV
Raw total energy
-47.9563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
8.2538
Total magnetisation
-0.5662
μB

Additional Information

Prototype ID

ABC2D5_388_spg123

Decomposition

Ce(ThSb2)2 ErSb

Computed at

2023-01-19 13:54:18.082159

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: agm005174889).

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 agm005174889
data_agm005174889
_cell_length_a     5.25207
_cell_length_b     5.25207
_cell_length_c     11.58713
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       319.62225
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.30792 1.00000
  Th2 Th 0.50000 0.50000 0.69208 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 0.74940 1.00000
  Sb4 Sb 0.00000 0.00000 0.25060 1.00000
  Sb5 Sb 0.50000 0.50000 0.00000 1.00000
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