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LaPr3Ho4

Alexandria ALEX

Alex-ID: agm017360072 · Space group: C2/m (#12)

Basic Information

Formula
LaPr3Ho4
Alex-ID
agm017360072
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.77
ų
Cell a
12.1767
Å
Cell b
12.1767
Å
Cell c
6.3069
Å
α angle
74.98
°
β angle
105.02
°
γ angle
162.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr3Ho4
La
1.00 · 12.5%
Pr
3.00 · 37.5%
Ho
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-0.0014
eV/atom
Corrected total energy
-37.6048
eV
Raw total energy
-37.6048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0316
eV
DOS at Fermi level
8.9097
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_215_spg10

Decomposition

Pr2Ho7 Pr LaHo2

Computed at

2025-03-29 09:18:56

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: agm017360072).

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 agm017360072
data_agm017360072
_cell_length_a     12.17668
_cell_length_b     12.17668
_cell_length_c     6.30690
_cell_angle_alpha  74.97635
_cell_angle_beta   105.02365
_cell_angle_gamma  162.73892
_cell_volume       267.77159
_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 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.25003 0.74997 0.75005 1.00000
  Pr3 Pr 0.74997 0.25003 0.24995 1.00000
  Ho1 Ho 0.62510 0.37490 0.78946 1.00000
  Ho2 Ho 0.37490 0.62510 0.21054 1.00000
  Ho3 Ho 0.87465 0.12535 0.71100 1.00000
  Ho4 Ho 0.12535 0.87465 0.28900 1.00000
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