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La4Pr2SmHo

Alexandria ALEX

Alex-ID: agm027136554 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La4Pr2SmHo
Alex-ID
agm027136554
Elements
4
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.25
ų
Cell a
6.3672
Å
Cell b
6.3672
Å
Cell c
10.4785
Å
α angle
65.72
°
β angle
114.28
°
γ angle
131.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Pr2SmHo
La
4.00 · 50.0%
Pr
2.00 · 25.0%
Sm
1.00 · 12.5%
Ho
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
0.0153
eV/atom
Corrected total energy
-38.4572
eV
Raw total energy
-38.4572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
13.0819
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

ABC2D4_217_spg5

Decomposition

LaPr LaHo2 La2Pr La3PrSm4

Computed at

2025-07-01 22:49:23

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: agm027136554).

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 agm027136554
data_agm027136554
_cell_length_a     6.36720
_cell_length_b     6.36720
_cell_length_c     10.47850
_cell_angle_alpha  65.72155
_cell_angle_beta   114.27845
_cell_angle_gamma  131.43396
_cell_volume       284.24636
_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 0.75055 0.24945 0.62635 1.00000
  La2 La 0.25038 0.74962 0.87624 1.00000
  La3 La 0.24945 0.75055 0.37365 1.00000
  La4 La 0.74962 0.25038 0.12376 1.00000
  Pr1 Pr 0.49979 0.50021 0.75098 1.00000
  Pr2 Pr 0.50021 0.49979 0.24902 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
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