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LaSm5Ho2Tm

Alexandria ALEX

Alex-ID: agm005164801 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LaSm5Ho2Tm
Alex-ID
agm005164801
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
606.06
ų
Cell a
5.6846
Å
Cell b
10.4402
Å
Cell c
10.6127
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSm5Ho2Tm
La
2.00 · 11.1%
Sm
10.00 · 55.6%
Ho
4.00 · 22.2%
Tm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1632
eV/atom
Formation energy
0.1589
eV/atom
Corrected total energy
-81.4876
eV
Raw total energy
-81.4876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
28.9408
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Sm3(Ho2Tm)2 La3Sm5 Sm

Computed at

2023-01-08 08:32:34.525561

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: agm005164801).

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 agm005164801
data_agm005164801
_cell_length_a     5.68458
_cell_length_b     10.44018
_cell_length_c     10.61275
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.79791
_cell_volume       606.05531
_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 0.58396 0.16792 0.95271 1.00000
  La2 La 0.41604 0.83208 0.45271 1.00000
  Sm1 Sm 0.38414 0.76827 0.02248 1.00000
  Sm2 Sm 0.71954 0.43909 0.81511 1.00000
  Sm3 Sm 0.48067 0.96133 0.74005 1.00000
  Sm4 Sm 0.29704 0.59408 0.70791 1.00000
  Sm5 Sm 0.98263 0.96526 0.52262 1.00000
  Sm6 Sm 0.61586 0.23173 0.52248 1.00000
  Sm7 Sm 0.28046 0.56091 0.31511 1.00000
  Sm8 Sm 0.51933 0.03867 0.24005 1.00000
  Sm9 Sm 0.70296 0.40592 0.20791 1.00000
  Sm10 Sm 0.01737 0.03474 0.02262 1.00000
  Ho1 Ho 0.88525 0.77050 0.81791 1.00000
  Ho2 Ho 0.11339 0.22678 0.73329 1.00000
  Ho3 Ho 0.11475 0.22950 0.31791 1.00000
  Ho4 Ho 0.88661 0.77322 0.23329 1.00000
  Tm1 Tm 0.80060 0.60120 0.51189 1.00000
  Tm2 Tm 0.19940 0.39880 0.01189 1.00000
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