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PmZnGa

Alexandria ALEX

Alex-ID: agm070187380 · Space group: Pnma (#62)

Basic Information

Formula
PmZnGa
Alex-ID
agm070187380
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
257.01
ų
Cell a
4.5217
Å
Cell b
7.4130
Å
Cell c
7.6674
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmZnGa
Pm
4.00 · 33.3%
Zn
4.00 · 33.3%
Ga
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5565
eV/atom
Corrected total energy
-42.9104
eV
Raw total energy
-42.9104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0283
eV
DOS at Fermi level
5.5277
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

PmZnGa

Computed at

2024-12-30 07:11:20

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: agm070187380).

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 agm070187380
data_agm070187380
_cell_length_a     4.52173
_cell_length_b     7.41298
_cell_length_c     7.66739
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       257.00693
_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 0.75000 0.50016 0.27723 1.00000
  Pm2 Pm 0.75000 0.00016 0.22277 1.00000
  Pm3 Pm 0.25000 0.99984 0.77723 1.00000
  Pm4 Pm 0.25000 0.49984 0.72277 1.00000
  Zn1 Zn 0.25000 0.20096 0.41613 1.00000
  Zn2 Zn 0.25000 0.70096 0.08387 1.00000
  Zn3 Zn 0.75000 0.29904 0.91613 1.00000
  Zn4 Zn 0.75000 0.79904 0.58387 1.00000
  Ga1 Ga 0.75000 0.71200 0.91237 1.00000
  Ga2 Ga 0.75000 0.21200 0.58763 1.00000
  Ga3 Ga 0.25000 0.78800 0.41237 1.00000
  Ga4 Ga 0.25000 0.28800 0.08763 1.00000
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