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Pm3Ho8Tm3

Alexandria ALEX

Alex-ID: agm003376902 · Space group: Immm (#71)

Basic Information

Formula
Pm3Ho8Tm3
Alex-ID
agm003376902
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
447.82
ų
Cell a
5.5919
Å
Cell b
9.6209
Å
Cell c
9.6209
Å
α angle
102.41
°
β angle
73.11
°
γ angle
73.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Ho8Tm3
Pm
3.00 · 21.4%
Ho
8.00 · 57.1%
Tm
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1365
eV/atom
Formation energy
0.1300
eV/atom
Corrected total energy
-62.4744
eV
Raw total energy
-62.4744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
21.8126
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

HoTm5 Pm3Ho5 Pm2Ho7

Computed at

2022-02-09 00:20:48.103635

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: agm003376902).

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 agm003376902
data_agm003376902
_cell_length_a     5.59192
_cell_length_b     9.62088
_cell_length_c     9.62088
_cell_angle_alpha  102.41474
_cell_angle_beta   73.10530
_cell_angle_gamma  73.10530
_cell_volume       447.81799
_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 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.80436 0.19564 0.19564 1.00000
  Pm3 Pm 0.19564 0.80436 0.80436 1.00000
  Ho1 Ho 0.65899 0.11880 0.56322 1.00000
  Ho2 Ho 0.34101 0.88120 0.43678 1.00000
  Ho3 Ho 0.65899 0.56322 0.11880 1.00000
  Ho4 Ho 0.34101 0.43678 0.88120 1.00000
  Ho5 Ho 0.84013 0.76368 0.55605 1.00000
  Ho6 Ho 0.15987 0.23632 0.44395 1.00000
  Ho7 Ho 0.84013 0.55605 0.76368 1.00000
  Ho8 Ho 0.15987 0.44395 0.23632 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Tm2 Tm 0.00000 0.81391 0.18609 1.00000
  Tm3 Tm 0.00000 0.18609 0.81391 1.00000
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