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Pm12Ho5Tm

Alexandria ALEX

Alex-ID: agm006076366 · Space group: Cmmm (#65)

Basic Information

Formula
Pm12Ho5Tm
Alex-ID
agm006076366
Elements
3
Sites
18
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
598.77
ų
Cell a
11.1762
Å
Cell b
10.5756
Å
Cell c
5.9669
Å
α angle
90.00
°
β angle
90.00
°
γ angle
58.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12Ho5Tm
Pm
12.00 · 66.7%
Ho
5.00 · 27.8%
Tm
1.00 · 5.6%

Energy & Stability

Energy above hull
0.1115
eV/atom
Formation energy
0.1085
eV/atom
Corrected total energy
-82.4182
eV
Raw total energy
-82.4182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
36.5688
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_31_spg65

Decomposition

Pm3Ho5 Pm PmTm2

Computed at

2023-08-10 17:01:46.807147

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: agm006076366).

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 agm006076366
data_agm006076366
_cell_length_a     11.17615
_cell_length_b     10.57564
_cell_length_c     5.96695
_cell_angle_alpha  90.00116
_cell_angle_beta   90.00219
_cell_angle_gamma  58.10318
_cell_volume       598.76931
_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 0.84029 0.00000 0.49556 1.00000
  Pm2 Pm 0.15972 0.00000 0.50444 1.00000
  Pm3 Pm 0.65932 0.00000 0.99560 1.00000
  Pm4 Pm 0.34068 0.00000 0.00440 1.00000
  Pm5 Pm 0.32699 0.67039 0.99558 1.00000
  Pm6 Pm 0.00263 0.67039 0.00442 1.00000
  Pm7 Pm 0.99737 0.32962 0.99558 1.00000
  Pm8 Pm 0.67302 0.32962 0.00442 1.00000
  Pm9 Pm 0.49651 0.33102 0.50448 1.00000
  Pm10 Pm 0.82753 0.66899 0.50448 1.00000
  Pm11 Pm 0.17248 0.33102 0.49552 1.00000
  Pm12 Pm 0.50349 0.66899 0.49552 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.16814 0.66373 0.50000 1.00000
  Ho3 Ho 0.83186 0.33628 0.50000 1.00000
  Ho4 Ho 0.66866 0.66269 0.00000 1.00000
  Ho5 Ho 0.33135 0.33732 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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