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Pm3HoGa3

Alexandria ALEX

Alex-ID: agm003545185 · Space group: C2/m (#12)

Basic Information

Formula
Pm3HoGa3
Alex-ID
agm003545185
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.76
ų
Cell a
7.2744
Å
Cell b
7.2744
Å
Cell c
7.3887
Å
α angle
90.65
°
β angle
90.65
°
γ angle
98.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3HoGa3
Pm
6.00 · 42.9%
Ho
2.00 · 14.3%
Ga
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1872
eV/atom
Formation energy
-0.3562
eV/atom
Corrected total energy
-60.8241
eV
Raw total energy
-60.8241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0285
eV
DOS at Fermi level
13.7197
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C3_288_spg12

Decomposition

Pm2HoGa2 PmGa

Computed at

2022-03-24 16:41:41.778980

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: agm003545185).

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 agm003545185
data_agm003545185
_cell_length_a     7.27440
_cell_length_b     7.27440
_cell_length_c     7.38873
_cell_angle_alpha  90.64803
_cell_angle_beta   90.64803
_cell_angle_gamma  98.37783
_cell_volume       386.75862
_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 0.65806 0.65806 0.36123 1.00000
  Pm2 Pm 0.18885 0.81115 0.50000 1.00000
  Pm3 Pm 0.81115 0.18885 0.50000 1.00000
  Pm4 Pm 0.25302 0.74698 0.00000 1.00000
  Pm5 Pm 0.74698 0.25302 0.00000 1.00000
  Pm6 Pm 0.34194 0.34194 0.63877 1.00000
  Ho1 Ho 0.72638 0.72638 0.87935 1.00000
  Ho2 Ho 0.27362 0.27362 0.12065 1.00000
  Ga1 Ga 0.96196 0.96196 0.19693 1.00000
  Ga2 Ga 0.99527 0.50055 0.74132 1.00000
  Ga3 Ga 0.50055 0.99527 0.74132 1.00000
  Ga4 Ga 0.00473 0.49945 0.25868 1.00000
  Ga5 Ga 0.49945 0.00473 0.25868 1.00000
  Ga6 Ga 0.03804 0.03804 0.80307 1.00000
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