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Sm7Ho3Tl2

Alexandria ALEX

Alex-ID: agm003353166 · Space group: P2/m (#10)

Basic Information

Formula
Sm7Ho3Tl2
Alex-ID
agm003353166
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
384.47
ų
Cell a
3.6448
Å
Cell b
5.6679
Å
Cell c
18.6578
Å
α angle
94.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm7Ho3Tl2
Sm
7.00 · 58.3%
Ho
3.00 · 25.0%
Tl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1341
eV/atom
Formation energy
-0.0061
eV/atom
Corrected total energy
-51.6054
eV
Raw total energy
-51.6054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
13.5295
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_103_spg10

Decomposition

Sm2Ho7 Sm5Tl3 Sm

Computed at

2022-02-03 03:54:37.275311

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: agm003353166).

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 agm003353166
data_agm003353166
_cell_length_a     3.64476
_cell_length_b     5.66793
_cell_length_c     18.65776
_cell_angle_alpha  94.05020
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       384.47354
_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
  Sm1 Sm 0.50000 0.74162 0.46178 1.00000
  Sm2 Sm 0.50000 0.25838 0.53822 1.00000
  Sm3 Sm 0.00000 0.66204 0.14877 1.00000
  Sm4 Sm 0.00000 0.00000 0.00000 1.00000
  Sm5 Sm 0.00000 0.33796 0.85123 1.00000
  Sm6 Sm 0.50000 0.83552 0.82649 1.00000
  Sm7 Sm 0.50000 0.16448 0.17351 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.00000 0.21845 0.36455 1.00000
  Ho3 Ho 0.00000 0.78155 0.63545 1.00000
  Tl1 Tl 0.50000 0.69770 0.29468 1.00000
  Tl2 Tl 0.50000 0.30230 0.70532 1.00000
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