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La(PmTm)4

Alexandria ALEX

Alex-ID: agm054986568 · Space group: P-1 (#2)

Basic Information

Formula
La(PmTm)4
Alex-ID
agm054986568
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
589.43
ų
Cell a
6.2576
Å
Cell b
8.9104
Å
Cell c
10.8759
Å
α angle
101.75
°
β angle
90.00
°
γ angle
96.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(PmTm)4
La
2.00 · 11.1%
Pm
8.00 · 44.4%
Tm
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
0.0013
eV/atom
Corrected total energy
-83.6083
eV
Raw total energy
-83.6083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
25.0322
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C4_375_spg2

Decomposition

PmTm2 LaPm Pm

Computed at

2025-01-21 02:57:27

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: agm054986568).

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 agm054986568
data_agm054986568
_cell_length_a     6.25757
_cell_length_b     8.91039
_cell_length_c     10.87593
_cell_angle_alpha  101.75162
_cell_angle_beta   89.99901
_cell_angle_gamma  96.73037
_cell_volume       589.43429
_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 0.24648 0.00226 0.74871 1.00000
  La2 La 0.75352 0.99774 0.25129 1.00000
  Pm1 Pm 0.35913 0.66329 0.85905 1.00000
  Pm2 Pm 0.35916 0.66433 0.19601 1.00000
  Pm3 Pm 0.25060 0.00473 0.41892 1.00000
  Pm4 Pm 0.75190 0.99623 0.91568 1.00000
  Pm5 Pm 0.74940 0.99527 0.58108 1.00000
  Pm6 Pm 0.24810 0.00377 0.08432 1.00000
  Pm7 Pm 0.64087 0.33671 0.14095 1.00000
  Pm8 Pm 0.64084 0.33567 0.80399 1.00000
  Tm1 Tm 0.63861 0.33759 0.47357 1.00000
  Tm2 Tm 0.13790 0.33676 0.97337 1.00000
  Tm3 Tm 0.85999 0.66186 0.69060 1.00000
  Tm4 Tm 0.86277 0.66159 0.36366 1.00000
  Tm5 Tm 0.13723 0.33841 0.63634 1.00000
  Tm6 Tm 0.14001 0.33814 0.30940 1.00000
  Tm7 Tm 0.86210 0.66324 0.02663 1.00000
  Tm8 Tm 0.36139 0.66241 0.52643 1.00000
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