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Sm5(TmTh2)2

Alexandria ALEX

Alex-ID: agm005665016 · Space group: P-1 (#2)

Basic Information

Formula
Sm5(TmTh2)2
Alex-ID
agm005665016
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
367.68
ų
Cell a
7.0354
Å
Cell b
6.5874
Å
Cell c
10.2431
Å
α angle
82.00
°
β angle
68.66
°
γ angle
56.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5(TmTh2)2
Sm
5.00 · 45.5%
Tm
2.00 · 18.2%
Th
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1778
eV/atom
Formation energy
0.1692
eV/atom
Corrected total energy
-60.3887
eV
Raw total energy
-60.3887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_441_spg12

Decomposition

Sm5(TmTh)2 Tm2Th SmTh4

Computed at

2023-06-22 18:23:08.668258

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: agm005665016).

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 agm005665016
data_agm005665016
_cell_length_a     7.03542
_cell_length_b     6.58741
_cell_length_c     10.24314
_cell_angle_alpha  81.99789
_cell_angle_beta   68.66364
_cell_angle_gamma  56.52398
_cell_volume       367.67558
_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 0.69827 0.23434 0.88713 1.00000
  Sm2 Sm 0.30173 0.76566 0.11287 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.26715 0.70447 0.76529 1.00000
  Sm5 Sm 0.73285 0.29553 0.23471 1.00000
  Tm1 Tm 0.17884 0.23811 0.90054 1.00000
  Tm2 Tm 0.82116 0.76189 0.09946 1.00000
  Th1 Th 0.30708 0.30022 0.54442 1.00000
  Th2 Th 0.69292 0.69978 0.45558 1.00000
  Th3 Th 0.75810 0.72713 0.77054 1.00000
  Th4 Th 0.24190 0.27287 0.22946 1.00000
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