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La5Pm8Tm

Alexandria ALEX

Alex-ID: agm006111469 · Space group: I-4 (#82)

Basic Information

Formula
La5Pm8Tm
Alex-ID
agm006111469
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
497.73
ų
Cell a
8.6501
Å
Cell b
8.6501
Å
Cell c
8.6501
Å
α angle
110.53
°
β angle
107.37
°
γ angle
110.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Pm8Tm
La
5.00 · 35.7%
Pm
8.00 · 57.1%
Tm
1.00 · 7.1%

Energy & Stability

Energy above hull
0.2349
eV/atom
Formation energy
0.2275
eV/atom
Corrected total energy
-63.9292
eV
Raw total energy
-63.9292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
22.0221
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

PmTm2 LaPm Pm

Computed at

2023-08-11 04:21:29.272063

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: agm006111469).

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 agm006111469
data_agm006111469
_cell_length_a     8.65005
_cell_length_b     8.65005
_cell_length_c     8.65005
_cell_angle_alpha  110.53402
_cell_angle_beta   107.36591
_cell_angle_gamma  110.53402
_cell_volume       497.73302
_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 0.02683 0.32184 0.13427 1.00000
  La2 La 0.86573 0.89256 0.18757 1.00000
  La3 La 0.81243 0.67816 0.70499 1.00000
  La4 La 0.50000 0.00000 0.50000 1.00000
  La5 La 0.29501 0.10744 0.97317 1.00000
  Pm1 Pm 0.17468 0.73859 0.07318 1.00000
  Pm2 Pm 0.92682 0.10150 0.66540 1.00000
  Pm3 Pm 0.73726 0.25935 0.33650 1.00000
  Pm4 Pm 0.66350 0.40077 0.92285 1.00000
  Pm5 Pm 0.52209 0.59923 0.26274 1.00000
  Pm6 Pm 0.56390 0.89850 0.82532 1.00000
  Pm7 Pm 0.33460 0.26141 0.43610 1.00000
  Pm8 Pm 0.07715 0.74065 0.47791 1.00000
  Tm1 Tm 0.25000 0.50000 0.75000 1.00000
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