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Ce5Ge2Sb

Alexandria ALEX

Alex-ID: agm005908036 · Space group: I4/mcm (#140)

Basic Information

Formula
Ce5Ge2Sb
Alex-ID
agm005908036
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
438.31
ų
Cell a
7.9828
Å
Cell b
7.9828
Å
Cell c
8.8978
Å
α angle
116.65
°
β angle
116.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Ge2Sb
Ce
10.00 · 62.5%
Ge
4.00 · 25.0%
Sb
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-0.6744
eV/atom
Corrected total energy
-96.8440
eV
Raw total energy
-96.8440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
47.8407
Total magnetisation
14.3970
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Ce5GeSb3 Ce2Ge

Computed at

2023-08-25 12:38:18

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: agm005908036).

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 agm005908036
data_agm005908036
_cell_length_a     7.98280
_cell_length_b     7.98281
_cell_length_c     8.89781
_cell_angle_alpha  116.65276
_cell_angle_beta   116.65277
_cell_angle_gamma  90.00000
_cell_volume       438.30929
_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 0.51245 0.69992 0.71237 1.00000
  Ce2 Ce 0.80008 0.98755 0.28763 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Ce4 Ce 0.50000 0.50000 0.00000 1.00000
  Ce5 Ce 0.19992 0.01245 0.71237 1.00000
  Ce6 Ce 0.69992 0.19992 0.71237 1.00000
  Ce7 Ce 0.01245 0.51245 0.71237 1.00000
  Ce8 Ce 0.30008 0.80008 0.28763 1.00000
  Ce9 Ce 0.98755 0.48755 0.28763 1.00000
  Ce10 Ce 0.48755 0.30008 0.28763 1.00000
  Ge1 Ge 0.14393 0.35607 0.00000 1.00000
  Ge2 Ge 0.64393 0.14393 1.00000 1.00000
  Ge3 Ge 0.35607 0.85607 0.00000 1.00000
  Ge4 Ge 0.85607 0.64393 1.00000 1.00000
  Sb1 Sb 0.75000 0.75000 0.50000 1.00000
  Sb2 Sb 0.25000 0.25000 0.50000 1.00000
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