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CeGeSb

Alexandria ALEX

Alex-ID: agm005704173 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
CeGeSb
Alex-ID
agm005704173
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
152.16
ų
Cell a
4.1499
Å
Cell b
4.3951
Å
Cell c
8.6269
Å
α angle
104.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeGeSb
Ce
2.00 · 33.3%
Ge
2.00 · 33.3%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.7262
eV/atom
Corrected total energy
-33.7044
eV
Raw total energy
-33.7044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
10.0821
Total magnetisation
1.2975
μB

Additional Information

Prototype ID

ABC_10286_spg63

Decomposition

Ce3Sb4 CeGe3 CeSb2

Computed at

2023-06-17 12:15:29.036855

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: agm005704173).

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 agm005704173
data_agm005704173
_cell_length_a     4.14992
_cell_length_b     4.39515
_cell_length_c     8.62693
_cell_angle_alpha  104.75783
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       152.16022
_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 0.25000 0.09933 0.19866 1.00000
  Ce2 Ce 0.75000 0.90067 0.80134 1.00000
  Ge1 Ge 0.25000 0.45096 0.90192 1.00000
  Ge2 Ge 0.75000 0.54904 0.09808 1.00000
  Sb1 Sb 0.25000 0.74870 0.49739 1.00000
  Sb2 Sb 0.75000 0.25130 0.50261 1.00000
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