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Pm14ThAl

Alexandria ALEX

Alex-ID: agm005804937 · Space group: Amm2 (#38)

Basic Information

Formula
Pm14ThAl
Alex-ID
agm005804937
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
530.33
ų
Cell a
7.0192
Å
Cell b
7.0192
Å
Cell c
11.0976
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm14ThAl
Pm
14.00 · 87.5%
Th
1.00 · 6.3%
Al
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0755
eV/atom
Formation energy
0.0252
eV/atom
Corrected total energy
-77.2733
eV
Raw total energy
-77.2733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.3669
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC14_4_spg38

Decomposition

Pm Th PmAl

Computed at

2023-07-18 13:43:48.138791

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: agm005804937).

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 agm005804937
data_agm005804937
_cell_length_a     7.01917
_cell_length_b     7.01917
_cell_length_c     11.09763
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.08588
_cell_volume       530.32665
_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 0.39141 0.60859 0.50000 1.00000
  Pm2 Pm 0.81541 0.18459 0.50000 1.00000
  Pm3 Pm 0.89766 0.67621 0.00000 1.00000
  Pm4 Pm 0.89626 0.68646 0.50000 1.00000
  Pm5 Pm 0.32379 0.10234 0.00000 1.00000
  Pm6 Pm 0.31354 0.10374 0.50000 1.00000
  Pm7 Pm 0.68708 0.90260 0.77048 1.00000
  Pm8 Pm 0.68708 0.90260 0.22952 1.00000
  Pm9 Pm 0.09740 0.31292 0.77048 1.00000
  Pm10 Pm 0.09740 0.31292 0.22952 1.00000
  Pm11 Pm 0.18242 0.81758 0.74629 1.00000
  Pm12 Pm 0.18242 0.81758 0.25371 1.00000
  Pm13 Pm 0.61154 0.38846 0.76794 1.00000
  Pm14 Pm 0.61154 0.38846 0.23206 1.00000
  Th1 Th 0.37844 0.62156 0.00000 1.00000
  Al1 Al 0.82661 0.17339 0.00000 1.00000
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