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Ce3Sb2P

Alexandria ALEX

Alex-ID: agm005759792 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce3Sb2P
Alex-ID
agm005759792
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
177.22
ų
Cell a
4.3804
Å
Cell b
4.3804
Å
Cell c
9.7416
Å
α angle
102.99
°
β angle
102.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Sb2P
Ce
3.00 · 50.0%
Sb
2.00 · 33.3%
P
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0664
eV/atom
Formation energy
-1.1268
eV/atom
Corrected total energy
-38.2172
eV
Raw total energy
-38.2172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
17.6788
Total magnetisation
2.3940
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

CeSb CeP

Computed at

2023-08-24 09:01:14.231202

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: agm005759792).

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 agm005759792
data_agm005759792
_cell_length_a     4.38038
_cell_length_b     4.38038
_cell_length_c     9.74164
_cell_angle_alpha  102.99255
_cell_angle_beta   102.99119
_cell_angle_gamma  90.00241
_cell_volume       177.22089
_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 0.93409 0.93588 0.87397 1.00000
  Ce2 Ce 0.27783 0.27915 0.56105 1.00000
  Ce3 Ce 0.59074 0.59204 0.18687 1.00000
  Sb1 Sb 0.10448 0.10574 0.21431 1.00000
  Sb2 Sb 0.76412 0.76540 0.53361 1.00000
  P1 P 0.43409 0.43591 0.87396 1.00000
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