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La3Pr(Sm3Ho)2

Alexandria ALEX

Alex-ID: agm004655700 · Space group: C2/m (#12)

Basic Information

Formula
La3Pr(Sm3Ho)2
Alex-ID
agm004655700
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
412.36
ų
Cell a
6.3178
Å
Cell b
6.3178
Å
Cell c
12.1180
Å
α angle
95.01
°
β angle
95.01
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pr(Sm3Ho)2
La
3.00 · 25.0%
Pr
1.00 · 8.3%
Sm
6.00 · 50.0%
Ho
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
0.0222
eV/atom
Corrected total energy
-56.7984
eV
Raw total energy
-56.7984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
19.0532
Total magnetisation
-0.0015
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

LaHo2 La3Sm5 PrSm4 La3PrSm4

Computed at

2022-06-27 17:20:22.406842

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: agm004655700).

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 agm004655700
data_agm004655700
_cell_length_a     6.31782
_cell_length_b     6.31782
_cell_length_c     12.11797
_cell_angle_alpha  95.00668
_cell_angle_beta   95.00668
_cell_angle_gamma  120.02254
_cell_volume       412.35738
_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 0.16724 0.83276 0.50000 1.00000
  La2 La 0.83276 0.16724 0.50000 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.91803 0.58339 0.75440 1.00000
  Sm2 Sm 0.74754 0.74754 0.24581 1.00000
  Sm3 Sm 0.08197 0.41661 0.24560 1.00000
  Sm4 Sm 0.58339 0.91803 0.75440 1.00000
  Sm5 Sm 0.25246 0.25246 0.75419 1.00000
  Sm6 Sm 0.41661 0.08197 0.24560 1.00000
  Ho1 Ho 0.33324 0.66676 0.00000 1.00000
  Ho2 Ho 0.66676 0.33324 0.00000 1.00000
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