Navigation

HEAS Data Platform · Materials Science Database

La2PrNd5Ho

Alexandria ALEX

Alex-ID: agm005147303 · Space group: I4/mcm (#140)

Basic Information

Formula
La2PrNd5Ho
Alex-ID
agm005147303
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
639.98
ų
Cell a
8.8410
Å
Cell b
8.8410
Å
Cell c
10.3015
Å
α angle
115.41
°
β angle
115.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PrNd5Ho
La
4.00 · 22.2%
Pr
2.00 · 11.1%
Nd
10.00 · 55.6%
Ho
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2541
eV/atom
Formation energy
0.2489
eV/atom
Corrected total energy
-81.6781
eV
Raw total energy
-81.6781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.1360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

PrNd2 PrNd3Ho4 La3PrNd4 Nd

Computed at

2023-01-24 19:28:02.793318

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: agm005147303).

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 agm005147303
data_agm005147303
_cell_length_a     8.84103
_cell_length_b     8.84103
_cell_length_c     10.30147
_cell_angle_alpha  115.41142
_cell_angle_beta   115.41142
_cell_angle_gamma  90.00000
_cell_volume       639.98186
_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 0.11891 0.38109 0.00000 1.00000
  La2 La 0.61891 0.11891 0.00000 1.00000
  La3 La 0.38109 0.88109 1.00000 1.00000
  La4 La 0.88109 0.61891 0.00000 1.00000
  Pr1 Pr 0.25000 0.25000 0.50000 1.00000
  Pr2 Pr 0.75000 0.75000 0.50000 1.00000
  Nd1 Nd 0.92470 0.42470 0.28410 1.00000
  Nd2 Nd 0.64060 0.14060 0.71590 1.00000
  Nd3 Nd 0.07530 0.57530 0.71590 1.00000
  Nd4 Nd 0.14060 0.07530 0.71590 1.00000
  Nd5 Nd 0.57530 0.64060 0.71590 1.00000
  Nd6 Nd 0.85940 0.92470 0.28410 1.00000
  Nd7 Nd 0.42470 0.35940 0.28410 1.00000
  Nd8 Nd 0.35940 0.85940 0.28410 1.00000
  Nd9 Nd 0.50000 0.50000 0.00000 1.00000
  Nd10 Nd 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.25000 0.75000 0.50000 1.00000
  Ho2 Ho 0.75000 0.25000 0.50000 1.00000
Get direct link