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SmHo3Tm5

Alexandria ALEX

Alex-ID: agm005961174 · Space group: Imma (#74)

Basic Information

Formula
SmHo3Tm5
Alex-ID
agm005961174
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
562.48
ų
Cell a
9.1491
Å
Cell b
10.3982
Å
Cell c
7.1218
Å
α angle
110.03
°
β angle
90.00
°
γ angle
116.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHo3Tm5
Sm
2.00 · 11.1%
Ho
6.00 · 33.3%
Tm
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1397
eV/atom
Formation energy
0.1318
eV/atom
Corrected total energy
-79.2610
eV
Raw total energy
-79.2610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
23.2746
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_374_spg15

Decomposition

Sm3(Ho2Tm)2 Sm2Ho7 HoTm5

Computed at

2023-08-05 21:22:52.420613

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: agm005961174).

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 agm005961174
data_agm005961174
_cell_length_a     9.14909
_cell_length_b     10.39820
_cell_length_c     7.12181
_cell_angle_alpha  110.03330
_cell_angle_beta   89.99725
_cell_angle_gamma  116.09205
_cell_volume       562.48086
_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 0.70092 0.00002 0.75002 1.00000
  Sm2 Sm 0.29908 0.99998 0.24998 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.81417 0.62426 0.56218 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Ho4 Ho 0.18583 0.37574 0.43782 1.00000
  Ho5 Ho 0.81020 0.62426 0.06222 1.00000
  Ho6 Ho 0.18980 0.37574 0.93778 1.00000
  Tm1 Tm 0.34204 0.99999 0.75000 1.00000
  Tm2 Tm 0.51786 0.67419 0.83512 1.00000
  Tm3 Tm 0.84366 0.32576 0.16069 1.00000
  Tm4 Tm 0.48214 0.32581 0.16488 1.00000
  Tm5 Tm 0.51783 0.67425 0.33933 1.00000
  Tm6 Tm 0.65796 0.00001 0.25000 1.00000
  Tm7 Tm 0.15622 0.67412 0.33511 1.00000
  Tm8 Tm 0.84378 0.32588 0.66489 1.00000
  Tm9 Tm 0.48217 0.32575 0.66067 1.00000
  Tm10 Tm 0.15634 0.67424 0.83931 1.00000
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