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LaPm6Tm5

Alexandria ALEX

Alex-ID: agm006117968 · Space group: C2/m (#12)

Basic Information

Formula
LaPm6Tm5
Alex-ID
agm006117968
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
392.06
ų
Cell a
11.8371
Å
Cell b
6.2320
Å
Cell c
6.2334
Å
α angle
60.01
°
β angle
84.96
°
γ angle
79.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm6Tm5
Pm
6.00 · 50.0%
Tm
5.00 · 41.7%
La
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
0.0217
eV/atom
Corrected total energy
-55.5284
eV
Raw total energy
-55.5284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
14.5706
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_52_spg12

Decomposition

PmTm2 LaPm Pm

Computed at

2023-08-30 05:08:43.170040

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: agm006117968).

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 agm006117968
data_agm006117968
_cell_length_a     11.83715
_cell_length_b     6.23202
_cell_length_c     6.23340
_cell_angle_alpha  60.00735
_cell_angle_beta   84.96203
_cell_angle_gamma  79.88227
_cell_volume       392.06386
_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 0.74695 0.08414 0.33471 1.00000
  Pm2 Pm 0.25305 0.58115 0.33471 1.00000
  Pm3 Pm 0.25312 0.25041 0.00000 1.00000
  Pm4 Pm 0.74688 0.74959 1.00000 1.00000
  Pm5 Pm 0.74695 0.41885 0.66529 1.00000
  Pm6 Pm 0.25305 0.91586 0.66529 1.00000
  Tm1 Tm 0.50000 0.16717 0.66566 1.00000
  Tm2 Tm 1.00000 0.33345 0.33311 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Tm4 Tm 0.00000 0.66655 0.66689 1.00000
  Tm5 Tm 0.50000 0.83283 0.33434 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
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