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CeNdPBr

Alexandria ALEX

Alex-ID: agm005197341 · Space group: R3m (#160)

Basic Information

Formula
CeNdPBr
Alex-ID
agm005197341
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
108.12
ų
Cell a
4.0633
Å
Cell b
4.0635
Å
Cell c
7.9171
Å
α angle
90.00
°
β angle
104.87
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNdPBr
Ce
1.00 · 25.0%
Nd
1.00 · 25.0%
P
1.00 · 25.0%
Br
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0539
eV/atom
Formation energy
-1.4287
eV/atom
Corrected total energy
-23.5038
eV
Raw total energy
-23.5038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0205
eV
DOS at Fermi level
6.7624
Total magnetisation
1.0035
μB

Additional Information

Prototype ID

ABCD_113_spg8

Decomposition

Ce6P5Br Nd6P5Br Nd2PBr2 Ce

Computed at

2022-07-10 16:26:20.938636

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: agm005197341).

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 agm005197341
data_agm005197341
_cell_length_a     4.06326
_cell_length_b     4.06349
_cell_length_c     7.91714
_cell_angle_alpha  90.00051
_cell_angle_beta   104.86918
_cell_angle_gamma  120.00107
_cell_volume       108.12150
_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 0.10733 0.95163 0.07417 1.00000
  Nd1 Nd 0.49806 0.14695 0.66033 1.00000
  P1 P 0.30502 0.55045 0.87075 1.00000
  Br1 Br 0.96749 0.38177 0.36442 1.00000
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