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LaPr7Ho3

Alexandria ALEX

Alex-ID: agm005964293 · Space group: C2/m (#12)

Basic Information

Formula
LaPr7Ho3
Alex-ID
agm005964293
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
397.77
ų
Cell a
6.5118
Å
Cell b
7.8786
Å
Cell c
7.8786
Å
α angle
81.71
°
β angle
94.56
°
γ angle
94.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr7Ho3
La
1.00 · 9.1%
Pr
7.00 · 63.6%
Ho
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2160
eV/atom
Formation energy
0.2134
eV/atom
Corrected total energy
-49.8035
eV
Raw total energy
-49.8035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.2941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_118_spg12

Decomposition

Pr2Ho7 Pr LaHo2

Computed at

2023-08-12 00:46:25.425544

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: agm005964293).

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 agm005964293
data_agm005964293
_cell_length_a     6.51181
_cell_length_b     7.87864
_cell_length_c     7.87863
_cell_angle_alpha  81.70654
_cell_angle_beta   94.55766
_cell_angle_gamma  94.55772
_cell_volume       397.76653
_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 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.21337 0.23392 0.23392 1.00000
  Pr2 Pr 0.25945 0.92897 0.57736 1.00000
  Pr3 Pr 0.74055 0.42264 0.07103 1.00000
  Pr4 Pr 0.25945 0.57736 0.92897 1.00000
  Pr5 Pr 0.00000 0.50000 0.50000 1.00000
  Pr6 Pr 0.74055 0.07103 0.42264 1.00000
  Pr7 Pr 0.78663 0.76608 0.76608 1.00000
  Ho1 Ho 1.00000 0.83219 0.16781 1.00000
  Ho2 Ho 0.50000 0.00000 0.00000 1.00000
  Ho3 Ho 0.00000 0.16781 0.83219 1.00000
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