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La12PmHo6

Alexandria ALEX

Alex-ID: agm006117744 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
La12PmHo6
Alex-ID
agm006117744
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
663.70
ų
Cell a
9.6937
Å
Cell b
9.6937
Å
Cell c
9.6937
Å
α angle
110.83
°
β angle
110.83
°
γ angle
110.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12PmHo6
La
12.00 · 63.2%
Pm
1.00 · 5.3%
Ho
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
0.0244
eV/atom
Corrected total energy
-90.8881
eV
Raw total energy
-90.8881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.3206
Total magnetisation
-0.0035
μB

Additional Information

Prototype ID

AB6C12_30_spg148

Decomposition

La7Ho LaPm LaHo2

Computed at

2023-08-25 21:29:30.104743

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: agm006117744).

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 agm006117744
data_agm006117744
_cell_length_a     9.69372
_cell_length_b     9.69373
_cell_length_c     9.69372
_cell_angle_alpha  110.82668
_cell_angle_beta   110.82668
_cell_angle_gamma  110.82668
_cell_volume       663.69815
_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 0.37136 0.05645 0.57976 1.00000
  La2 La 0.05645 0.57976 0.37136 1.00000
  La3 La 0.57976 0.37136 0.05645 1.00000
  La4 La 0.62864 0.94355 0.42024 1.00000
  La5 La 0.94355 0.42024 0.62864 1.00000
  La6 La 0.42024 0.62864 0.94355 1.00000
  La7 La 0.10472 0.15790 0.73680 1.00000
  La8 La 0.26320 0.89528 0.84210 1.00000
  La9 La 0.84210 0.26320 0.89528 1.00000
  La10 La 0.89528 0.84210 0.26320 1.00000
  La11 La 0.73680 0.10472 0.15790 1.00000
  La12 La 0.15790 0.73680 0.10472 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.21610 0.31929 0.47247 1.00000
  Ho2 Ho 0.68071 0.52753 0.78390 1.00000
  Ho3 Ho 0.52753 0.78390 0.68071 1.00000
  Ho4 Ho 0.78390 0.68071 0.52753 1.00000
  Ho5 Ho 0.31929 0.47247 0.21610 1.00000
  Ho6 Ho 0.47247 0.21610 0.31929 1.00000
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