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La2Pm5TmTh

Alexandria ALEX

Alex-ID: agm005165155 · Space group: Cmc2_1 (#36)

Basic Information

Formula
La2Pm5TmTh
Alex-ID
agm005165155
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
629.64
ų
Cell a
5.7172
Å
Cell b
10.7037
Å
Cell c
10.6770
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm5TmTh
La
4.00 · 22.2%
Pm
10.00 · 55.6%
Tm
2.00 · 11.1%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1494
eV/atom
Formation energy
0.1414
eV/atom
Corrected total energy
-88.4585
eV
Raw total energy
-88.4585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
25.2491
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

LaPm LaTh4 Pm Tm2Th

Computed at

2023-01-08 00:19:58.029879

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: agm005165155).

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 agm005165155
data_agm005165155
_cell_length_a     5.71717
_cell_length_b     10.70369
_cell_length_c     10.67698
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.48970
_cell_volume       629.64359
_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
  La1 La 0.88413 0.76827 0.81435 1.00000
  La2 La 0.11509 0.23018 0.73304 1.00000
  La3 La 0.11587 0.23173 0.31435 1.00000
  La4 La 0.88491 0.76982 0.23304 1.00000
  Pm1 Pm 0.38448 0.76897 0.02333 1.00000
  Pm2 Pm 0.72492 0.44984 0.81379 1.00000
  Pm3 Pm 0.48315 0.96631 0.74384 1.00000
  Pm4 Pm 0.29396 0.58791 0.70377 1.00000
  Pm5 Pm 0.98478 0.96956 0.51848 1.00000
  Pm6 Pm 0.61552 0.23103 0.52333 1.00000
  Pm7 Pm 0.27508 0.55016 0.31379 1.00000
  Pm8 Pm 0.51685 0.03369 0.24384 1.00000
  Pm9 Pm 0.70604 0.41209 0.20377 1.00000
  Pm10 Pm 0.01522 0.03044 0.01848 1.00000
  Tm1 Tm 0.59524 0.19048 0.96228 1.00000
  Tm2 Tm 0.40476 0.80952 0.46228 1.00000
  Th1 Th 0.80142 0.60283 0.51107 1.00000
  Th2 Th 0.19858 0.39717 0.01107 1.00000
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