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La5Pr2NdHo

Alexandria ALEX

Alex-ID: agm005147305 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
La5Pr2NdHo
Alex-ID
agm005147305
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
653.18
ų
Cell a
9.0944
Å
Cell b
9.0944
Å
Cell c
10.1845
Å
α angle
116.52
°
β angle
116.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Pr2NdHo
La
10.00 · 55.6%
Pr
4.00 · 22.2%
Nd
2.00 · 11.1%
Ho
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2661
eV/atom
Formation energy
0.2583
eV/atom
Corrected total energy
-82.4618
eV
Raw total energy
-82.4618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.7645
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

LaNd LaHo2 La3PrNd4 La2Pr

Computed at

2023-01-08 03:09:42.922996

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: agm005147305).

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 agm005147305
data_agm005147305
_cell_length_a     9.09436
_cell_length_b     9.09436
_cell_length_c     10.18447
_cell_angle_alpha  116.51818
_cell_angle_beta   116.51818
_cell_angle_gamma  90.00000
_cell_volume       653.17796
_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 0.93016 0.43016 0.28087 1.00000
  La2 La 0.64929 0.14929 0.71913 1.00000
  La3 La 0.06984 0.56984 0.71913 1.00000
  La4 La 0.14929 0.06984 0.71913 1.00000
  La5 La 0.56984 0.64929 0.71913 1.00000
  La6 La 0.85071 0.93016 0.28087 1.00000
  La7 La 0.43016 0.35071 0.28087 1.00000
  La8 La 0.35071 0.85071 0.28087 1.00000
  La9 La 0.50000 0.50000 0.00000 1.00000
  La10 La 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.11652 0.38348 0.00000 1.00000
  Pr2 Pr 0.61652 0.11652 1.00000 1.00000
  Pr3 Pr 0.38348 0.88348 0.00000 1.00000
  Pr4 Pr 0.88348 0.61652 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 0.25000 0.75000 0.50000 1.00000
  Ho2 Ho 0.75000 0.25000 0.50000 1.00000
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