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PmThAl4

Alexandria ALEX

Alex-ID: agm005765656 · Space group: I-4m2 (#119)

Basic Information

Formula
PmThAl4
Alex-ID
agm005765656
Elements
3
Sites
6
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
142.44
ų
Cell a
4.3178
Å
Cell b
4.3178
Å
Cell c
8.2278
Å
α angle
105.21
°
β angle
105.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmThAl4
Pm
1.00 · 16.7%
Th
1.00 · 16.7%
Al
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0348
eV/atom
Formation energy
-0.4421
eV/atom
Corrected total energy
-29.8079
eV
Raw total energy
-29.8079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6153
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_479_spg119

Decomposition

PmAl2 ThAl2

Computed at

2023-07-26 21:56:54.840318

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: agm005765656).

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 agm005765656
data_agm005765656
_cell_length_a     4.31784
_cell_length_b     4.31784
_cell_length_c     8.22776
_cell_angle_alpha  105.21219
_cell_angle_beta   105.21219
_cell_angle_gamma  90.00001
_cell_volume       142.44348
_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 0.75000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.66739 0.16739 0.33478 1.00000
  Al2 Al 0.58243 0.58243 0.16487 1.00000
  Al3 Al 0.83261 0.33261 0.66522 1.00000
  Al4 Al 0.41757 0.41757 0.83513 1.00000
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