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Pm3Ho8Tm

Alexandria ALEX

Alex-ID: agm005961530 · Space group: Immm (#71)

Basic Information

Formula
Pm3Ho8Tm
Alex-ID
agm005961530
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
411.57
ų
Cell a
8.6214
Å
Cell b
8.6214
Å
Cell c
8.6214
Å
α angle
97.32
°
β angle
98.68
°
γ angle
136.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Ho8Tm
Pm
3.00 · 25.0%
Ho
8.00 · 66.7%
Tm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.3062
eV/atom
Formation energy
0.3004
eV/atom
Corrected total energy
-51.7467
eV
Raw total energy
-51.7467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
15.7942
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_277_spg71

Decomposition

HoTm5 Pm3Ho5 Pm2Ho7

Computed at

2023-09-12 07:42:13

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: agm005961530).

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 agm005961530
data_agm005961530
_cell_length_a     8.62137
_cell_length_b     8.62137
_cell_length_c     8.62136
_cell_angle_alpha  97.32070
_cell_angle_beta   98.68461
_cell_angle_gamma  136.18527
_cell_volume       411.57470
_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 0.74537 0.24536 1.00000
  Pm2 Pm 0.50000 0.25464 0.75464 1.00000
  Pm3 Pm 0.99999 0.49999 0.50000 1.00000
  Ho1 Ho 0.49660 0.25299 0.24358 1.00000
  Ho2 Ho 0.50340 0.74700 0.75639 1.00000
  Ho3 Ho 0.99061 0.74702 0.24361 1.00000
  Ho4 Ho 0.00941 0.25301 0.75642 1.00000
  Ho5 Ho 0.16765 0.24924 0.41674 1.00000
  Ho6 Ho 0.83235 0.24909 0.08159 1.00000
  Ho7 Ho 0.16750 0.75076 0.91841 1.00000
  Ho8 Ho 0.83250 0.75091 0.58326 1.00000
  Tm1 Tm 0.99999 0.99999 0.00000 1.00000
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