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Pm2HoIn3

Alexandria ALEX

Alex-ID: agm017189279 · Space group: Cmmm (#65)

Basic Information

Formula
Pm2HoIn3
Alex-ID
agm017189279
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
332.62
ų
Cell a
8.4329
Å
Cell b
8.4329
Å
Cell c
7.7896
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2HoIn3
Pm
4.00 · 33.3%
Ho
2.00 · 16.7%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-0.4626
eV/atom
Corrected total energy
-50.3285
eV
Raw total energy
-50.3285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
7.0166
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

Pm3HoIn4 PmHoIn2

Computed at

2024-11-10 03:31:00.963610

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: agm017189279).

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 agm017189279
data_agm017189279
_cell_length_a     8.43291
_cell_length_b     8.43291
_cell_length_c     7.78956
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.09738
_cell_volume       332.62095
_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 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.00000 0.50000 1.00000
  Pm3 Pm 0.33539 0.66461 0.50000 1.00000
  Pm4 Pm 0.66461 0.33539 0.50000 1.00000
  Ho1 Ho 0.33256 0.66744 0.00000 1.00000
  Ho2 Ho 0.66744 0.33256 0.00000 1.00000
  In1 In 0.83103 0.16897 0.75638 1.00000
  In2 In 0.50000 0.50000 0.24302 1.00000
  In3 In 0.16897 0.83103 0.24362 1.00000
  In4 In 0.83103 0.16897 0.24362 1.00000
  In5 In 0.16897 0.83103 0.75638 1.00000
  In6 In 0.50000 0.50000 0.75698 1.00000
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