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La3(Pr3Ho)2

Alexandria ALEX

Alex-ID: agm003349005 · Space group: I4/mmm (#139)

Basic Information

Formula
La3(Pr3Ho)2
Alex-ID
agm003349005
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
410.41
ų
Cell a
4.9007
Å
Cell b
4.9007
Å
Cell c
17.4361
Å
α angle
98.08
°
β angle
98.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(Pr3Ho)2
La
3.00 · 27.3%
Pr
6.00 · 54.5%
Ho
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2662
eV/atom
Formation energy
0.2608
eV/atom
Corrected total energy
-49.7742
eV
Raw total energy
-49.7742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0268
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_166_spg139

Decomposition

La3Pr5 Pr LaHo2

Computed at

2022-02-02 18:37:30.504162

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: agm003349005).

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 agm003349005
data_agm003349005
_cell_length_a     4.90075
_cell_length_b     4.90075
_cell_length_c     17.43607
_cell_angle_alpha  98.07879
_cell_angle_beta   98.07879
_cell_angle_gamma  90.00000
_cell_volume       410.41376
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.79435 0.79435 0.58869 1.00000
  La3 La 0.20565 0.20565 0.41131 1.00000
  Pr1 Pr 0.11787 0.61787 0.23573 1.00000
  Pr2 Pr 0.61787 0.11787 0.23573 1.00000
  Pr3 Pr 0.88213 0.38213 0.76427 1.00000
  Pr4 Pr 0.38213 0.88213 0.76427 1.00000
  Pr5 Pr 0.69254 0.69254 0.38509 1.00000
  Pr6 Pr 0.30746 0.30746 0.61491 1.00000
  Ho1 Ho 0.45494 0.45494 0.90987 1.00000
  Ho2 Ho 0.54506 0.54506 0.09013 1.00000
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