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PmYSeBr

Alexandria ALEX

Alex-ID: agm005197003 · Space group: R3m (#160)

Basic Information

Formula
PmYSeBr
Alex-ID
agm005197003
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
105.97
ų
Cell a
3.9303
Å
Cell b
3.9445
Å
Cell c
8.2041
Å
α angle
89.97
°
β angle
103.78
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmYSeBr
Pm
1.00 · 25.0%
Y
1.00 · 25.0%
Se
1.00 · 25.0%
Br
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1857
eV/atom
Formation energy
-1.3758
eV/atom
Corrected total energy
-21.8802
eV
Raw total energy
-21.8802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9639
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABCD_347_spg1

Decomposition

Y2SeBr2 Pm4YSe5 Pm2SeBr2 Y

Computed at

2022-07-10 18:00:29.581705

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: agm005197003).

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 agm005197003
data_agm005197003
_cell_length_a     3.93027
_cell_length_b     3.94450
_cell_length_c     8.20408
_cell_angle_alpha  89.97208
_cell_angle_beta   103.78342
_cell_angle_gamma  119.94610
_cell_volume       105.96832
_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 0.94635 0.37183 0.33186 1.00000
  Y1 Y 0.32410 0.55949 0.90068 1.00000
  Se1 Se 0.13031 0.96312 0.10922 1.00000
  Br1 Br 0.47715 0.13636 0.62789 1.00000
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