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Pm3Zn8Ga3

Alexandria ALEX

Alex-ID: agm003376449 · Space group: Immm (#71)

Basic Information

Formula
Pm3Zn8Ga3
Alex-ID
agm003376449
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
267.32
ų
Cell a
4.3480
Å
Cell b
8.2774
Å
Cell c
8.2774
Å
α angle
71.51
°
β angle
74.77
°
γ angle
74.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Zn8Ga3
Pm
3.00 · 21.4%
Zn
8.00 · 57.1%
Ga
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-0.3841
eV/atom
Corrected total energy
-38.9433
eV
Raw total energy
-38.9433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
6.2522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

PmZn3Ga Pm3Zn11 Pm3(ZnGa)4

Computed at

2022-02-09 00:39:08.408842

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: agm003376449).

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 agm003376449
data_agm003376449
_cell_length_a     4.34801
_cell_length_b     8.27744
_cell_length_c     8.27744
_cell_angle_alpha  71.50780
_cell_angle_beta   74.77312
_cell_angle_gamma  74.77312
_cell_volume       267.32094
_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 0.50000 0.50000 1.00000
  Pm2 Pm 0.81331 0.18669 0.18669 1.00000
  Pm3 Pm 0.18669 0.81331 0.81331 1.00000
  Zn1 Zn 0.64171 0.08727 0.62932 1.00000
  Zn2 Zn 0.35829 0.91273 0.37068 1.00000
  Zn3 Zn 0.64171 0.62932 0.08727 1.00000
  Zn4 Zn 0.35829 0.37068 0.91273 1.00000
  Zn5 Zn 0.83543 0.79487 0.53426 1.00000
  Zn6 Zn 0.16457 0.20513 0.46574 1.00000
  Zn7 Zn 0.83543 0.53426 0.79487 1.00000
  Zn8 Zn 0.16457 0.46574 0.20513 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.78198 0.21802 1.00000
  Ga3 Ga 0.00000 0.21802 0.78198 1.00000
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