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La12Pr6Ho

Alexandria ALEX

Alex-ID: agm006111997 · Space group: R-3m (#166)

Basic Information

Formula
La12Pr6Ho
Alex-ID
agm006111997
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
709.55
ų
Cell a
9.0305
Å
Cell b
9.0305
Å
Cell c
9.0305
Å
α angle
98.48
°
β angle
98.48
°
γ angle
98.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Pr6Ho
La
12.00 · 63.2%
Pr
6.00 · 31.6%
Ho
1.00 · 5.3%

Energy & Stability

Energy above hull
0.1131
eV/atom
Formation energy
0.1054
eV/atom
Corrected total energy
-90.4096
eV
Raw total energy
-90.4096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.6054
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB6C12_25_spg166

Decomposition

LaPr La2Pr LaHo2

Computed at

2023-08-25 22:04:59.704581

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: agm006111997).

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 agm006111997
data_agm006111997
_cell_length_a     9.03050
_cell_length_b     9.03050
_cell_length_c     9.03050
_cell_angle_alpha  98.48202
_cell_angle_beta   98.48202
_cell_angle_gamma  98.48203
_cell_volume       709.54892
_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 0.58370 0.16713 0.58327 1.00000
  La2 La 0.16713 0.58327 0.58370 1.00000
  La3 La 0.58327 0.58370 0.16713 1.00000
  La4 La 0.41630 0.83287 0.41673 1.00000
  La5 La 0.83287 0.41673 0.41630 1.00000
  La6 La 0.41673 0.41630 0.83287 1.00000
  La7 La 0.26150 0.00053 0.73859 1.00000
  La8 La 0.26141 0.73850 0.99947 1.00000
  La9 La 0.99947 0.26141 0.73850 1.00000
  La10 La 0.73850 0.99947 0.26141 1.00000
  La11 La 0.73859 0.26150 0.00053 1.00000
  La12 La 0.00053 0.73859 0.26150 1.00000
  Pr1 Pr 0.14044 0.14137 0.40754 1.00000
  Pr2 Pr 0.85863 0.59246 0.85956 1.00000
  Pr3 Pr 0.59246 0.85956 0.85863 1.00000
  Pr4 Pr 0.85956 0.85863 0.59246 1.00000
  Pr5 Pr 0.14137 0.40754 0.14044 1.00000
  Pr6 Pr 0.40754 0.14044 0.14137 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
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