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Pm3Ho5Sn2

Alexandria ALEX

Alex-ID: agm003344296 · Space group: Ibam (#72)

Basic Information

Formula
Pm3Ho5Sn2
Alex-ID
agm003344296
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
638.12
ų
Cell a
6.3892
Å
Cell b
10.5856
Å
Cell c
10.5856
Å
α angle
94.99
°
β angle
72.44
°
γ angle
72.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Ho5Sn2
Pm
6.00 · 30.0%
Ho
10.00 · 50.0%
Sn
4.00 · 20.0%

Energy & Stability

Energy above hull
0.3024
eV/atom
Formation energy
-0.0846
eV/atom
Corrected total energy
-91.9931
eV
Raw total energy
-91.9931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
22.1021
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3C5_101_spg72

Decomposition

Pm2Ho7 Ho5Sn3 Pm3Ho2Sn3

Computed at

2022-02-02 13:56:22.503753

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: agm003344296).

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 agm003344296
data_agm003344296
_cell_length_a     6.38918
_cell_length_b     10.58560
_cell_length_c     10.58560
_cell_angle_alpha  94.99071
_cell_angle_beta   72.43511
_cell_angle_gamma  72.43507
_cell_volume       638.12418
_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 0.00000 0.00000 1.00000
  Pm2 Pm 0.75000 0.00000 0.00000 1.00000
  Pm3 Pm 0.37390 0.34863 0.90358 1.00000
  Pm4 Pm 0.62610 0.65137 0.09642 1.00000
  Pm5 Pm 0.87390 0.90358 0.34863 1.00000
  Pm6 Pm 0.12610 0.09642 0.65137 1.00000
  Ho1 Ho 0.25000 0.50000 0.50000 1.00000
  Ho2 Ho 0.75000 0.50000 0.50000 1.00000
  Ho3 Ho 0.50303 0.74697 0.74697 1.00000
  Ho4 Ho 0.99697 0.25303 0.25303 1.00000
  Ho5 Ho 0.49697 0.25303 0.25303 1.00000
  Ho6 Ho 0.00303 0.74697 0.74697 1.00000
  Ho7 Ho 0.10112 0.56315 0.23461 1.00000
  Ho8 Ho 0.89888 0.43685 0.76539 1.00000
  Ho9 Ho 0.60112 0.23461 0.56315 1.00000
  Ho10 Ho 0.39888 0.76539 0.43685 1.00000
  Sn1 Sn 0.14136 0.71080 0.00648 1.00000
  Sn2 Sn 0.85864 0.28920 0.99352 1.00000
  Sn3 Sn 0.64136 0.00648 0.71080 1.00000
  Sn4 Sn 0.35864 0.99352 0.28920 1.00000
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