Navigation

HEAS Data Platform · Materials Science Database

Pm4GaNiBr2

Alexandria ALEX

Alex-ID: agm004813633 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Pm4GaNiBr2
Alex-ID
agm004813633
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
223.27
ų
Cell a
3.9972
Å
Cell b
7.4663
Å
Cell c
7.8200
Å
α angle
106.93
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4GaNiBr2
Pm
4.00 · 50.0%
Ga
1.00 · 12.5%
Ni
1.00 · 12.5%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0960
eV/atom
Formation energy
-0.8166
eV/atom
Corrected total energy
-37.6945
eV
Raw total energy
-37.6945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8254
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Pm3Ni Pm3GaBr3 PmGa PmNi

Computed at

2023-01-27 13:27:33.721423

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: agm004813633).

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 agm004813633
data_agm004813633
_cell_length_a     3.99719
_cell_length_b     7.46627
_cell_length_c     7.82005
_cell_angle_alpha  106.93160
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       223.26603
_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 0.50000 0.21794 0.19832 1.00000
  Pm2 Pm 0.50000 0.78206 0.80168 1.00000
  Pm3 Pm 0.00000 0.24630 0.77724 1.00000
  Pm4 Pm 0.00000 0.75370 0.22276 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.50000 0.00000 0.50000 1.00000
  Br2 Br 0.00000 0.50000 0.50000 1.00000
Get direct link