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CePmBr5

Alexandria ALEX

Alex-ID: agm028094716 · Space group: P2_1/m (#11)

Basic Information

Formula
CePmBr5
Alex-ID
agm028094716
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
483.33
ų
Cell a
8.5441
Å
Cell b
4.1097
Å
Cell c
13.7900
Å
α angle
90.00
°
β angle
93.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePmBr5
Ce
2.00 · 14.3%
Pm
2.00 · 14.3%
Br
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-1.7859
eV/atom
Corrected total energy
-63.1006
eV
Raw total energy
-63.1006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
12.9569
Total magnetisation
3.9278
μB

Additional Information

Prototype ID

ABC5_50_spg11

Decomposition

CePmBr5

Computed at

2024-12-08 04:24:56

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: agm028094716).

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 agm028094716
data_agm028094716
_cell_length_a     8.54409
_cell_length_b     4.10968
_cell_length_c     13.79003
_cell_angle_alpha  90.00000
_cell_angle_beta   93.45906
_cell_angle_gamma  90.00000
_cell_volume       483.33412
_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 0.57730 0.25000 0.15678 1.00000
  Ce2 Ce 0.42270 0.75000 0.84322 1.00000
  Pm1 Pm 0.90124 0.75000 0.34915 1.00000
  Pm2 Pm 0.09876 0.25000 0.65085 1.00000
  Br1 Br 0.93731 0.25000 0.19431 1.00000
  Br2 Br 0.86811 0.75000 0.57110 1.00000
  Br3 Br 0.68485 0.75000 0.01498 1.00000
  Br4 Br 0.65738 0.25000 0.37849 1.00000
  Br5 Br 0.64019 0.25000 0.77935 1.00000
  Br6 Br 0.35981 0.75000 0.22065 1.00000
  Br7 Br 0.34262 0.75000 0.62151 1.00000
  Br8 Br 0.31515 0.25000 0.98502 1.00000
  Br9 Br 0.13189 0.25000 0.42890 1.00000
  Br10 Br 0.06269 0.75000 0.80569 1.00000
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