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SmHoTm3Th

Alexandria ALEX

Alex-ID: agm005028005 · Space group: P2_1/m (#11)

Basic Information

Formula
SmHoTm3Th
Alex-ID
agm005028005
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
374.40
ų
Cell a
3.5436
Å
Cell b
10.5891
Å
Cell c
10.5587
Å
α angle
109.10
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHoTm3Th
Sm
2.00 · 16.7%
Ho
2.00 · 16.7%
Tm
6.00 · 50.0%
Th
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0363
eV/atom
Formation energy
0.0244
eV/atom
Corrected total energy
-59.9851
eV
Raw total energy
-59.9851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0289
eV
DOS at Fermi level
16.3905
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_403_spg11

Decomposition

Sm3(Ho2Tm)2 HoTm5 Sm Tm2Th

Computed at

2022-07-09 21:41:35.548136

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: agm005028005).

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 agm005028005
data_agm005028005
_cell_length_a     3.54359
_cell_length_b     10.58910
_cell_length_c     10.55875
_cell_angle_alpha  109.09606
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       374.39795
_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 0.25000 0.12588 0.29116 1.00000
  Sm2 Sm 0.75000 0.87412 0.70884 1.00000
  Ho1 Ho 0.25000 0.12849 0.62561 1.00000
  Ho2 Ho 0.75000 0.87151 0.37439 1.00000
  Tm1 Tm 0.75000 0.87159 0.04077 1.00000
  Tm2 Tm 0.25000 0.12841 0.95923 1.00000
  Tm3 Tm 0.25000 0.62422 0.45739 1.00000
  Tm4 Tm 0.75000 0.37578 0.54261 1.00000
  Tm5 Tm 0.75000 0.37952 0.20683 1.00000
  Tm6 Tm 0.25000 0.62048 0.79317 1.00000
  Th1 Th 0.25000 0.62538 0.12357 1.00000
  Th2 Th 0.75000 0.37462 0.87643 1.00000
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