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Pm4Ga2N

Alexandria ALEX

Alex-ID: agm006046485 · Space group: C2/m (#12)

Basic Information

Formula
Pm4Ga2N
Alex-ID
agm006046485
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.31
ų
Cell a
3.7626
Å
Cell b
6.5068
Å
Cell c
7.5829
Å
α angle
76.13
°
β angle
75.64
°
γ angle
73.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Ga2N
Pm
4.00 · 57.1%
Ga
2.00 · 28.6%
N
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
-0.7959
eV/atom
Corrected total energy
-38.5845
eV
Raw total energy
-38.5845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3445
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C4_2733_spg12

Decomposition

Pm3GaN PmGa

Computed at

2023-10-14 06:01:29

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: agm006046485).

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 agm006046485
data_agm006046485
_cell_length_a     3.76257
_cell_length_b     6.50675
_cell_length_c     7.58288
_cell_angle_alpha  76.13218
_cell_angle_beta   75.63512
_cell_angle_gamma  73.19424
_cell_volume       169.31314
_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 0.08386 0.16625 0.66602 1.00000
  Pm2 Pm 0.91614 0.83375 0.33398 1.00000
  Pm3 Pm 0.34653 0.24221 0.06473 1.00000
  Pm4 Pm 0.65347 0.75779 0.93527 1.00000
  Ga1 Ga 0.38081 0.57804 0.66033 1.00000
  Ga2 Ga 0.61919 0.42196 0.33967 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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