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Ce2PBr2

Alexandria ALEX

Alex-ID: agm003397396 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ce2PBr2
Alex-ID
agm003397396
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
624.37
ų
Cell a
7.2248
Å
Cell b
8.3689
Å
Cell c
10.3263
Å
α angle
90.00
°
β angle
90.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PBr2
Ce
8.00 · 40.0%
P
4.00 · 20.0%
Br
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1683
eV/atom
Formation energy
-1.5047
eV/atom
Corrected total energy
-112.5869
eV
Raw total energy
-112.5869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
52.3787
Total magnetisation
8.8659
μB

Additional Information

Prototype ID

AB2C2_1587_spg14

Decomposition

Ce2PBr2

Computed at

2022-02-11 23:47:55.573933

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: agm003397396).

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 agm003397396
data_agm003397396
_cell_length_a     7.22483
_cell_length_b     8.36888
_cell_length_c     10.32634
_cell_angle_alpha  90.00000
_cell_angle_beta   90.06990
_cell_angle_gamma  90.00000
_cell_volume       624.36871
_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 0.59794 0.14501 0.18551 1.00000
  Ce2 Ce 0.09794 0.35499 0.18551 1.00000
  Ce3 Ce 0.90206 0.64501 0.81449 1.00000
  Ce4 Ce 0.40206 0.85499 0.81449 1.00000
  Ce5 Ce 0.73619 0.38317 0.49906 1.00000
  Ce6 Ce 0.23619 0.11683 0.49906 1.00000
  Ce7 Ce 0.76381 0.88317 0.50094 1.00000
  Ce8 Ce 0.26381 0.61683 0.50094 1.00000
  P1 P 0.41287 0.36324 0.34513 1.00000
  P2 P 0.58713 0.63676 0.65487 1.00000
  P3 P 0.91287 0.13676 0.34513 1.00000
  P4 P 0.08713 0.86324 0.65487 1.00000
  Br1 Br 0.26787 0.12652 0.99907 1.00000
  Br2 Br 0.76787 0.37348 0.99907 1.00000
  Br3 Br 0.23213 0.62652 0.00093 1.00000
  Br4 Br 0.73213 0.87348 0.00093 1.00000
  Br5 Br 0.91787 0.63058 0.32209 1.00000
  Br6 Br 0.41787 0.86942 0.32209 1.00000
  Br7 Br 0.58213 0.13058 0.67791 1.00000
  Br8 Br 0.08213 0.36942 0.67791 1.00000
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