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LaPmSBr

Alexandria ALEX

Alex-ID: agm005197113 · Space group: R3m (#160)

Basic Information

Formula
LaPmSBr
Alex-ID
agm005197113
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
107.38
ų
Cell a
4.0032
Å
Cell b
4.0053
Å
Cell c
8.0716
Å
α angle
90.01
°
β angle
104.33
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPmSBr
La
1.00 · 25.0%
Pm
1.00 · 25.0%
S
1.00 · 25.0%
Br
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1284
eV/atom
Formation energy
-1.8043
eV/atom
Corrected total energy
-22.6957
eV
Raw total energy
-22.0323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
3.2526
Total magnetisation
-0.2586
μB

Additional Information

Prototype ID

ABCD_778_spg160

Decomposition

Pm2SBr2 LaPm4S5 La2SBr2 Pm

Computed at

2022-07-10 18:52:07.049399

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: agm005197113).

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 agm005197113
data_agm005197113
_cell_length_a     4.00324
_cell_length_b     4.00530
_cell_length_c     8.07157
_cell_angle_alpha  90.00665
_cell_angle_beta   104.32995
_cell_angle_gamma  120.01887
_cell_volume       107.38266
_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 0.50048 0.14814 0.66436 1.00000
  Pm1 Pm 0.10752 0.95172 0.07419 1.00000
  S1 S 0.30895 0.55240 0.87672 1.00000
  Br1 Br 0.96095 0.37854 0.35438 1.00000
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