Navigation

HEAS Data Platform · Materials Science Database

Pm5ThAl6

Alexandria ALEX

Alex-ID: agm006117330 · Space group: Immm (#71)

Basic Information

Formula
Pm5ThAl6
Alex-ID
agm006117330
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
305.03
ų
Cell a
5.2394
Å
Cell b
7.4049
Å
Cell c
9.0709
Å
α angle
114.09
°
β angle
106.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5ThAl6
Al
6.00 · 50.0%
Th
1.00 · 8.3%
Pm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0617
eV/atom
Formation energy
-0.3327
eV/atom
Corrected total energy
-57.6416
eV
Raw total energy
-57.6416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0284
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

PmAl2 Th PmAl

Computed at

2023-09-16 00:49:59.963791

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: agm006117330).

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 agm006117330
data_agm006117330
_cell_length_a     5.23939
_cell_length_b     7.40490
_cell_length_c     9.07087
_cell_angle_alpha  114.08928
_cell_angle_beta   106.65645
_cell_angle_gamma  89.99979
_cell_volume       305.02886
_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
  Al1 Al 0.83163 0.57618 0.66333 1.00000
  Al2 Al 0.83162 0.08715 0.66333 1.00000
  Al3 Al 0.50005 0.74021 0.00000 1.00000
  Al4 Al 0.49995 0.25979 1.00000 1.00000
  Al5 Al 0.16838 0.91285 0.33667 1.00000
  Al6 Al 0.16837 0.42382 0.33667 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.66238 0.16231 0.32461 1.00000
  Pm2 Pm 0.33012 0.33022 0.66043 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pm4 Pm 0.66988 0.66978 0.33957 1.00000
  Pm5 Pm 0.33762 0.83769 0.67539 1.00000
Get direct link