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Pm4SmBr12

Alexandria ALEX

Alex-ID: agm099692995 · Space group: P1 (#1)

Basic Information

Formula
Pm4SmBr12
Alex-ID
agm099692995
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
625.25
ų
Cell a
5.7384
Å
Cell b
9.4420
Å
Cell c
11.7097
Å
α angle
87.91
°
β angle
80.59
°
γ angle
91.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4SmBr12
Pm
4.00 · 23.5%
Sm
1.00 · 5.9%
Br
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1501
eV/atom
Formation energy
-1.6352
eV/atom
Corrected total energy
-71.5982
eV
Raw total energy
-71.5982
eV

Electronic Structure

Indirect band gap
0.2444
eV
Direct band gap
0.2653
eV
DOS at Fermi level
2.6615
Total magnetisation
0.9896
μB

Additional Information

Prototype ID

AB4C12_433_spg1

Decomposition

PmSmBr5 PmBr3 PmBr2

Computed at

2025-04-13 07:26:12

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: agm099692995).

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 agm099692995
data_agm099692995
_cell_length_a     5.73836
_cell_length_b     9.44197
_cell_length_c     11.70965
_cell_angle_alpha  87.90784
_cell_angle_beta   80.59402
_cell_angle_gamma  91.23387
_cell_volume       625.25495
_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
  Pm1 Pm 0.85871 0.02618 0.16414 1.00000
  Pm2 Pm 0.99896 0.46960 0.09305 1.00000
  Pm3 Pm 0.51338 0.12311 0.47191 1.00000
  Pm4 Pm 0.85354 0.41832 0.52962 1.00000
  Sm1 Sm 0.61337 0.71519 0.79869 1.00000
  Br1 Br 0.61779 0.91130 0.97523 1.00000
  Br2 Br 0.04696 0.21694 0.96858 1.00000
  Br3 Br 0.89427 0.71995 0.57434 1.00000
  Br4 Br 0.37443 0.43610 0.45831 1.00000
  Br5 Br 0.39682 0.93728 0.68617 1.00000
  Br6 Br 0.59967 0.41321 0.76155 1.00000
  Br7 Br 0.34832 0.05179 0.25118 1.00000
  Br8 Br 0.50891 0.51409 0.06753 1.00000
  Br9 Br 0.08926 0.64615 0.87221 1.00000
  Br10 Br 0.96904 0.12297 0.56049 1.00000
  Br11 Br 0.95186 0.73555 0.22061 1.00000
  Br12 Br 0.86468 0.29227 0.29641 1.00000
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