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HEAS Data Platform · Materials Science Database

Sm3Ho2Tm3

Alexandria ALEX

Alex-ID: agm009661122 · Space group: Pmmn (#59)

Basic Information

Formula
Sm3Ho2Tm3
Alex-ID
agm009661122
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
512.94
ų
Cell a
5.6389
Å
Cell b
6.2678
Å
Cell c
14.5131
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Ho2Tm3
Sm
6.00 · 37.5%
Ho
4.00 · 25.0%
Tm
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
0.0163
eV/atom
Corrected total energy
-73.2232
eV
Raw total energy
-73.2232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
27.5784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1472_spg11

Decomposition

Sm3(Ho2Tm)2 HoTm5 Sm

Computed at

2024-05-10 15:43:40.184657

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: agm009661122).

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 agm009661122
data_agm009661122
_cell_length_a     5.63890
_cell_length_b     6.26781
_cell_length_c     14.51305
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       512.94228
_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 0.00000 0.83206 0.37379 1.00000
  Sm2 Sm 0.50000 0.16794 0.87379 1.00000
  Sm3 Sm 0.00000 0.83206 0.62621 1.00000
  Sm4 Sm 0.50000 0.16794 0.12621 1.00000
  Sm5 Sm 0.50000 0.66312 0.50000 1.00000
  Sm6 Sm 0.00000 0.33688 0.00000 1.00000
  Ho1 Ho 0.00000 0.83282 0.87422 1.00000
  Ho2 Ho 0.50000 0.16718 0.37422 1.00000
  Ho3 Ho 0.00000 0.83282 0.12578 1.00000
  Ho4 Ho 0.50000 0.16718 0.62578 1.00000
  Tm1 Tm 0.50000 0.66552 0.24901 1.00000
  Tm2 Tm 0.00000 0.33448 0.74901 1.00000
  Tm3 Tm 0.50000 0.66552 0.75099 1.00000
  Tm4 Tm 0.00000 0.33448 0.25099 1.00000
  Tm5 Tm 0.00000 0.33093 0.50000 1.00000
  Tm6 Tm 0.50000 0.66907 0.00000 1.00000
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