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Pm4GaAsBr2

Alexandria ALEX

Alex-ID: agm004813699 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Pm4GaAsBr2
Alex-ID
agm004813699
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
227.27
ų
Cell a
4.2939
Å
Cell b
7.5971
Å
Cell c
7.3782
Å
α angle
70.78
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4GaAsBr2
Pm
4.00 · 50.0%
Ga
1.00 · 12.5%
As
1.00 · 12.5%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0703
eV/atom
Formation energy
-1.1652
eV/atom
Corrected total energy
-39.3485
eV
Raw total energy
-39.3485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
4.0844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Pm5Ga3 Pm2AsBr2 Pm

Computed at

2022-07-14 08:52:30.016310

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: agm004813699).

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 agm004813699
data_agm004813699
_cell_length_a     4.29394
_cell_length_b     7.59711
_cell_length_c     7.37816
_cell_angle_alpha  70.77669
_cell_angle_beta   89.99971
_cell_angle_gamma  89.99967
_cell_volume       227.26678
_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 0.00000 0.71626 0.76429 1.00000
  Pm2 Pm 1.00000 0.28374 0.23570 1.00000
  Pm3 Pm 0.50000 0.71324 0.25989 1.00000
  Pm4 Pm 0.50000 0.28676 0.74011 1.00000
  Ga1 Ga 0.50000 0.50000 1.00000 1.00000
  As1 As 0.00000 0.49999 0.50000 1.00000
  Br1 Br 0.00000 0.00000 1.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
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