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Tb(Pm3Al)2

Alexandria ALEX

Alex-ID: agm005740992 · Space group: C2/m (#12)

Basic Information

Formula
Tb(Pm3Al)2
Alex-ID
agm005740992
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.86
ų
Cell a
3.7751
Å
Cell b
6.6932
Å
Cell c
11.7114
Å
α angle
75.78
°
β angle
80.73
°
γ angle
73.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Pm3Al)2
Tb
1.00 · 11.1%
Pm
6.00 · 66.7%
Al
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0382
eV/atom
Formation energy
-0.1434
eV/atom
Corrected total energy
-41.9180
eV
Raw total energy
-41.9180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3936
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_669_spg12

Decomposition

PmAl Pm TbAl

Computed at

2023-07-06 10:17:08.202957

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: agm005740992).

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 agm005740992
data_agm005740992
_cell_length_a     3.77508
_cell_length_b     6.69324
_cell_length_c     11.71141
_cell_angle_alpha  75.77523
_cell_angle_beta   80.72514
_cell_angle_gamma  73.62000
_cell_volume       273.85661
_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
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.68644 0.50339 0.12373 1.00000
  Pm2 Pm 0.31356 0.49661 0.87627 1.00000
  Pm3 Pm 0.31070 0.78837 0.59022 1.00000
  Pm4 Pm 0.97552 0.72344 0.32552 1.00000
  Pm5 Pm 0.02448 0.27656 0.67448 1.00000
  Pm6 Pm 0.68930 0.21163 0.40978 1.00000
  Al1 Al 0.35190 0.09745 0.19875 1.00000
  Al2 Al 0.64810 0.90255 0.80125 1.00000
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