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Pm4Ho5Tl

Alexandria ALEX

Alex-ID: agm003648697 · Space group: I4mm (#107)

Basic Information

Formula
Pm4Ho5Tl
Alex-ID
agm003648697
Elements
3
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
334.36
ų
Cell a
5.8195
Å
Cell b
8.1193
Å
Cell c
8.1193
Å
α angle
82.62
°
β angle
69.00
°
γ angle
69.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Ho5Tl
Pm
4.00 · 40.0%
Ho
5.00 · 50.0%
Tl
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1893
eV/atom
Formation energy
0.1029
eV/atom
Corrected total energy
-43.2319
eV
Raw total energy
-43.2319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4632
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Pm3Ho2Tl3 Pm3Ho5 Pm2Tl

Computed at

2022-04-26 08:37:01.624177

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: agm003648697).

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 agm003648697
data_agm003648697
_cell_length_a     5.81951
_cell_length_b     8.11927
_cell_length_c     8.11927
_cell_angle_alpha  82.62092
_cell_angle_beta   68.99949
_cell_angle_gamma  68.99949
_cell_volume       334.36456
_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 0.46221 0.31343 0.68655 1.00000
  Pm2 Pm 0.77564 0.68655 0.68657 1.00000
  Pm3 Pm 0.14875 0.31345 0.31343 1.00000
  Pm4 Pm 0.46219 0.68657 0.31345 1.00000
  Ho1 Ho 0.77059 0.36912 0.00002 1.00000
  Ho2 Ho 0.13970 0.00002 0.63088 1.00000
  Ho3 Ho 0.77060 0.99998 0.36912 1.00000
  Ho4 Ho 0.13972 0.63088 0.99998 1.00000
  Ho5 Ho 0.66163 0.00000 1.00000 1.00000
  Tl1 Tl 0.17926 0.00000 1.00000 1.00000
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