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Ce3P2Br

Alexandria ALEX

Alex-ID: agm005802438 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ce3P2Br
Alex-ID
agm005802438
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
308.91
ų
Cell a
4.1019
Å
Cell b
4.1019
Å
Cell c
21.1995
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3P2Br
Ce
6.00 · 50.0%
P
4.00 · 33.3%
Br
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
-1.4334
eV/atom
Corrected total energy
-77.7893
eV
Raw total energy
-77.7893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
31.3708
Total magnetisation
5.0880
μB

Additional Information

Prototype ID

AB2C3_131_spg194

Decomposition

Ce6P5Br Ce2PBr2 Ce

Computed at

2023-08-24 06:26:17.148012

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: agm005802438).

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 agm005802438
data_agm005802438
_cell_length_a     4.10190
_cell_length_b     4.10190
_cell_length_c     21.19948
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       308.90647
_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
  Ce2 Ce 0.33333 0.66667 0.15058 1.00000
  Ce3 Ce 0.33333 0.66667 0.34942 1.00000
  Ce4 Ce 0.00000 0.00000 0.50000 1.00000
  Ce5 Ce 0.66667 0.33333 0.65058 1.00000
  Ce6 Ce 0.66667 0.33333 0.84942 1.00000
  P1 P 0.33333 0.66667 0.92104 1.00000
  P2 P 0.66667 0.33333 0.07896 1.00000
  P3 P 0.66667 0.33333 0.42104 1.00000
  P4 P 0.33333 0.66667 0.57896 1.00000
  Br1 Br 0.00000 0.00000 0.25000 1.00000
  Br2 Br 0.00000 0.00000 0.75000 1.00000
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