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La2Sm4Ho2Tm

Alexandria ALEX

Alex-ID: agm033107783 · Space group: C2/m (#12)

Basic Information

Formula
La2Sm4Ho2Tm
Alex-ID
agm033107783
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.37
ų
Cell a
9.6265
Å
Cell b
9.6265
Å
Cell c
9.6785
Å
α angle
64.94
°
β angle
115.06
°
γ angle
158.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sm4Ho2Tm
La
2.00 · 22.2%
Sm
4.00 · 44.4%
Ho
2.00 · 22.2%
Tm
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
0.0053
eV/atom
Corrected total energy
-42.3302
eV
Raw total energy
-42.3302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5728
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_247_spg12

Decomposition

Sm3(Ho2Tm)2 HoTm5 La3Sm5 LaHo2

Computed at

2025-03-05 05:07:57

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: agm033107783).

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 agm033107783
data_agm033107783
_cell_length_a     9.62646
_cell_length_b     9.62646
_cell_length_c     9.67855
_cell_angle_alpha  64.93676
_cell_angle_beta   115.06324
_cell_angle_gamma  158.13230
_cell_volume       301.37059
_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 0.33490 0.66510 0.00328 1.00000
  La2 La 0.66510 0.33490 0.99672 1.00000
  Sm1 Sm 0.81446 0.18554 0.66519 1.00000
  Sm2 Sm 0.18554 0.81446 0.33481 1.00000
  Sm3 Sm 0.51880 0.48120 0.33494 1.00000
  Sm4 Sm 0.48120 0.51880 0.66506 1.00000
  Ho1 Ho 0.85244 0.14756 0.33598 1.00000
  Ho2 Ho 0.14756 0.85244 0.66402 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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