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Pm2Ho2Ga2O

Alexandria ALEX

Alex-ID: agm022434499 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm2Ho2Ga2O
Alex-ID
agm022434499
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
166.90
ų
Cell a
8.6107
Å
Cell b
8.6107
Å
Cell c
8.6107
Å
α angle
149.20
°
β angle
149.20
°
γ angle
44.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Ho2Ga2O
Pm
2.00 · 28.6%
Ho
2.00 · 28.6%
Ga
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
-1.3090
eV/atom
Corrected total energy
-38.8380
eV
Raw total energy
-38.1357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0641
eV
DOS at Fermi level
3.6121
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

Pm2HoGa2 Ho3Ga2 Ho2O3 Pm

Computed at

2025-06-26 05:29:18

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: agm022434499).

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 agm022434499
data_agm022434499
_cell_length_a     8.61074
_cell_length_b     8.61074
_cell_length_c     8.61074
_cell_angle_alpha  149.20047
_cell_angle_beta   149.20047
_cell_angle_gamma  44.11631
_cell_volume       166.90485
_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 0.17424 0.17424 0.00000 1.00000
  Pm2 Pm 0.82576 0.82576 0.00000 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.36789 0.36789 0.00000 1.00000
  Ga2 Ga 0.63211 0.63211 0.00000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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