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LaPmBr3

Alexandria ALEX

Alex-ID: agm003733161 · Space group: P-1 (#2)

Basic Information

Formula
LaPmBr3
Alex-ID
agm003733161
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
315.74
ų
Cell a
7.3094
Å
Cell b
7.5393
Å
Cell c
8.4177
Å
α angle
63.50
°
β angle
53.64
°
γ angle
59.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPmBr3
La
2.00 · 20.0%
Pm
2.00 · 20.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1486
eV/atom
Formation energy
-1.4549
eV/atom
Corrected total energy
-43.9424
eV
Raw total energy
-43.9424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0551
eV
DOS at Fermi level
4.8780
Total magnetisation
-0.0571
μB

Additional Information

Prototype ID

ABC3_5187_spg2

Decomposition

PmBr2 La2Br5 Pm

Computed at

2022-04-15 12:28:42.205067

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: agm003733161).

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 agm003733161
data_agm003733161
_cell_length_a     7.30939
_cell_length_b     7.53933
_cell_length_c     8.41774
_cell_angle_alpha  63.49892
_cell_angle_beta   53.63681
_cell_angle_gamma  59.90968
_cell_volume       315.74041
_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
  La1 La 0.35659 0.27712 0.97823 1.00000
  La2 La 0.64341 0.72287 0.02177 1.00000
  Pm1 Pm 0.86523 0.88242 0.47968 1.00000
  Pm2 Pm 0.13477 0.11758 0.52033 1.00000
  Br1 Br 0.75782 0.46456 0.74713 1.00000
  Br2 Br 0.17314 0.66202 0.69132 1.00000
  Br3 Br 0.34123 0.02088 0.78924 1.00000
  Br4 Br 0.24218 0.53544 0.25287 1.00000
  Br5 Br 0.82686 0.33798 0.30868 1.00000
  Br6 Br 0.65878 0.97912 0.21076 1.00000
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