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La4Pr2HoSc

Alexandria ALEX

Alex-ID: agm004862816 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
La4Pr2HoSc
Alex-ID
agm004862816
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
273.59
ų
Cell a
5.1964
Å
Cell b
5.1632
Å
Cell c
11.4324
Å
α angle
63.12
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Pr2HoSc
La
4.00 · 50.0%
Pr
2.00 · 25.0%
Ho
1.00 · 12.5%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
0.0302
eV/atom
Corrected total energy
-39.9460
eV
Raw total energy
-39.9460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
12.3088
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

LaPr La2Pr Sc LaHo2

Computed at

2023-03-26 18:23:23.403848

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: agm004862816).

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 agm004862816
data_agm004862816
_cell_length_a     5.19645
_cell_length_b     5.16320
_cell_length_c     11.43237
_cell_angle_alpha  63.12011
_cell_angle_beta   89.99961
_cell_angle_gamma  89.99963
_cell_volume       273.59293
_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 0.75459 0.74582 1.00000
  La2 La 1.00000 0.24542 0.25418 1.00000
  La3 La 0.50000 0.74640 0.25377 1.00000
  La4 La 0.50000 0.25360 0.74623 1.00000
  Pr1 Pr 0.00000 0.00000 1.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 1.00000 1.00000
  Sc1 Sc 0.00000 0.49999 0.50000 1.00000
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