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La2Sm2Ho

Alexandria ALEX

Alex-ID: agm040236205 · Space group: I4/mmm (#139)

Basic Information

Formula
La2Sm2Ho
Alex-ID
agm040236205
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
172.92
ų
Cell a
3.6871
Å
Cell b
3.6871
Å
Cell c
12.9843
Å
α angle
81.84
°
β angle
98.16
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sm2Ho
La
2.00 · 40.0%
Sm
2.00 · 40.0%
Ho
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0330
eV/atom
Formation energy
0.0263
eV/atom
Corrected total energy
-23.7492
eV
Raw total energy
-23.7492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0091
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C2_310_spg139

Decomposition

La3Sm5 LaSm LaHo2

Computed at

2025-04-16 01:22:51

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: agm040236205).

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 agm040236205
data_agm040236205
_cell_length_a     3.68706
_cell_length_b     3.68706
_cell_length_c     12.98430
_cell_angle_alpha  81.83850
_cell_angle_beta   98.16150
_cell_angle_gamma  90.05251
_cell_volume       172.92276
_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 0.40123 0.59877 0.30244 1.00000
  La2 La 0.59877 0.40123 0.69756 1.00000
  Sm1 Sm 0.20018 0.79982 0.90057 1.00000
  Sm2 Sm 0.79982 0.20018 0.09943 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
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