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Sm3Ho3Tm5

Alexandria ALEX

Alex-ID: agm008375232 · Space group: P1 (#1)

Basic Information

Formula
Sm3Ho3Tm5
Alex-ID
agm008375232
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
343.48
ų
Cell a
6.1151
Å
Cell b
7.9055
Å
Cell c
7.9073
Å
α angle
107.48
°
β angle
97.33
°
γ angle
104.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Ho3Tm5
Sm
3.00 · 27.3%
Ho
3.00 · 27.3%
Tm
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0307
eV/atom
Formation energy
0.0241
eV/atom
Corrected total energy
-49.9982
eV
Raw total energy
-49.9982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_86_spg1

Decomposition

Sm3(Ho2Tm)2 HoTm5 Sm

Computed at

2024-05-10 15:37:35.096193

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: agm008375232).

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 agm008375232
data_agm008375232
_cell_length_a     6.11512
_cell_length_b     7.90551
_cell_length_c     7.90727
_cell_angle_alpha  107.47933
_cell_angle_beta   97.33430
_cell_angle_gamma  104.92606
_cell_volume       343.48124
_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 0.63662 0.45443 0.54432 1.00000
  Sm2 Sm 0.54502 0.08979 0.72545 1.00000
  Sm3 Sm 0.90939 0.54646 0.00256 1.00000
  Ho1 Ho 0.81824 0.18120 0.18270 1.00000
  Ho2 Ho 0.45424 0.72732 0.90923 1.00000
  Ho3 Ho 0.00043 0.91023 0.81958 1.00000
  Tm1 Tm 0.09125 0.27193 0.63545 1.00000
  Tm2 Tm 0.72727 0.81881 0.36343 1.00000
  Tm3 Tm 0.18195 0.63664 0.45359 1.00000
  Tm4 Tm 0.36308 0.36343 0.09148 1.00000
  Tm5 Tm 0.27253 0.99975 0.27221 1.00000
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