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PmMgGa2

Alexandria ALEX

Alex-ID: agm013445973 · Space group: Pnma (#62)

Basic Information

Formula
PmMgGa2
Alex-ID
agm013445973
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
358.40
ų
Cell a
4.1946
Å
Cell b
7.9177
Å
Cell c
10.7914
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmMgGa2
Pm
4.00 · 25.0%
Mg
4.00 · 25.0%
Ga
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-0.5123
eV/atom
Corrected total energy
-57.8129
eV
Raw total energy
-57.8129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
7.5172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_274_spg19

Decomposition

Pm(MgGa)2 PmGa2

Computed at

2025-01-26 06:41:28

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: agm013445973).

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 agm013445973
data_agm013445973
_cell_length_a     4.19461
_cell_length_b     7.91772
_cell_length_c     10.79140
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       358.40119
_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 0.25000 0.86061 0.63617 1.00000
  Pm2 Pm 0.75000 0.13939 0.36383 1.00000
  Pm3 Pm 0.25000 0.36061 0.86383 1.00000
  Pm4 Pm 0.75000 0.63939 0.13617 1.00000
  Mg1 Mg 0.75000 0.48976 0.60957 1.00000
  Mg2 Mg 0.75000 0.98976 0.89043 1.00000
  Mg3 Mg 0.25000 0.51024 0.39043 1.00000
  Mg4 Mg 0.25000 0.01024 0.10957 1.00000
  Ga1 Ga 0.25000 0.85136 0.32904 1.00000
  Ga2 Ga 0.75000 0.14864 0.67096 1.00000
  Ga3 Ga 0.25000 0.35136 0.17096 1.00000
  Ga4 Ga 0.75000 0.64864 0.82904 1.00000
  Ga5 Ga 0.25000 0.75067 0.93758 1.00000
  Ga6 Ga 0.75000 0.74933 0.43758 1.00000
  Ga7 Ga 0.25000 0.25067 0.56242 1.00000
  Ga8 Ga 0.75000 0.24933 0.06242 1.00000
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