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LaPr2NdHo5

Alexandria ALEX

Alex-ID: agm005164499 · Space group: I4/mcm (#140)

Basic Information

Formula
LaPr2NdHo5
Alex-ID
agm005164499
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
601.95
ų
Cell a
8.7427
Å
Cell b
8.7427
Å
Cell c
10.0119
Å
α angle
115.89
°
β angle
115.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr2NdHo5
La
2.00 · 11.1%
Pr
4.00 · 22.2%
Nd
2.00 · 11.1%
Ho
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2460
eV/atom
Formation energy
0.2411
eV/atom
Corrected total energy
-79.9809
eV
Raw total energy
-79.9809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.9195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Pr(NdHo3)2 Pr2NdHo6 La3Pr5 LaHo2

Computed at

2023-01-08 07:03:39.562905

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: agm005164499).

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 agm005164499
data_agm005164499
_cell_length_a     8.74271
_cell_length_b     8.74271
_cell_length_c     10.01187
_cell_angle_alpha  115.88823
_cell_angle_beta   115.88823
_cell_angle_gamma  90.00000
_cell_volume       601.94659
_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 0.25000 0.75000 0.50000 1.00000
  La2 La 0.75000 0.25000 0.50000 1.00000
  Pr1 Pr 0.11851 0.38149 0.00000 1.00000
  Pr2 Pr 0.61851 0.11851 1.00000 1.00000
  Pr3 Pr 0.38149 0.88149 0.00000 1.00000
  Pr4 Pr 0.88149 0.61851 0.00000 1.00000
  Nd1 Nd 0.25000 0.25000 0.50000 1.00000
  Nd2 Nd 0.75000 0.75000 0.50000 1.00000
  Ho1 Ho 0.92891 0.42891 0.27462 1.00000
  Ho2 Ho 0.65428 0.15428 0.72538 1.00000
  Ho3 Ho 0.07109 0.57109 0.72538 1.00000
  Ho4 Ho 0.15428 0.07109 0.72538 1.00000
  Ho5 Ho 0.57109 0.65428 0.72538 1.00000
  Ho6 Ho 0.84572 0.92891 0.27462 1.00000
  Ho7 Ho 0.42891 0.34572 0.27462 1.00000
  Ho8 Ho 0.34572 0.84572 0.27462 1.00000
  Ho9 Ho 0.50000 0.50000 0.00000 1.00000
  Ho10 Ho 0.00000 0.00000 0.00000 1.00000
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