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PmAlGa2Ni

Alexandria ALEX

Alex-ID: agm089024331 · Space group: Imm2 (#44)

Basic Information

Formula
PmAlGa2Ni
Alex-ID
agm089024331
Elements
4
Sites
5
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
91.81
ų
Cell a
5.9851
Å
Cell b
5.9851
Å
Cell c
5.9851
Å
α angle
139.10
°
β angle
138.65
°
γ angle
59.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmAlGa2Ni
Pm
1.00 · 20.0%
Al
1.00 · 20.0%
Ga
2.00 · 40.0%
Ni
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0585
eV/atom
Formation energy
-0.6170
eV/atom
Corrected total energy
-23.4235
eV
Raw total energy
-23.4235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0451
eV
DOS at Fermi level
2.1898
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_145_spg1

Decomposition

AlNi PmGa2

Computed at

2025-03-14 09:42:40

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: agm089024331).

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 agm089024331
data_agm089024331
_cell_length_a     5.98509
_cell_length_b     5.98509
_cell_length_c     5.98509
_cell_angle_alpha  139.10049
_cell_angle_beta   138.65442
_cell_angle_gamma  59.56252
_cell_volume       91.80640
_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 0.93172 0.43172 0.50000 1.00000
  Al1 Al 0.68260 0.68260 0.00000 1.00000
  Ga1 Ga 0.34818 0.84818 0.50000 1.00000
  Ga2 Ga 0.18050 0.18050 0.00000 1.00000
  Ni1 Ni 0.57395 0.07395 0.50000 1.00000
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