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Sm3Ho2Tm5

Alexandria ALEX

Alex-ID: agm003345348 · Space group: Ibam (#72)

Basic Information

Formula
Sm3Ho2Tm5
Alex-ID
agm003345348
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
670.26
ų
Cell a
6.2369
Å
Cell b
11.0121
Å
Cell c
11.0121
Å
α angle
99.57
°
β angle
73.55
°
γ angle
73.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Ho2Tm5
Sm
6.00 · 30.0%
Ho
4.00 · 20.0%
Tm
10.00 · 50.0%

Energy & Stability

Energy above hull
0.3549
eV/atom
Formation energy
0.3483
eV/atom
Corrected total energy
-84.4037
eV
Raw total energy
-84.4037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
32.7869
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C5_101_spg72

Decomposition

Sm3(Ho2Tm)2 HoTm5 Sm

Computed at

2022-02-02 13:36:52.007498

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: agm003345348).

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 agm003345348
data_agm003345348
_cell_length_a     6.23692
_cell_length_b     11.01214
_cell_length_c     11.01214
_cell_angle_alpha  99.56722
_cell_angle_beta   73.54971
_cell_angle_gamma  73.54967
_cell_volume       670.25615
_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 0.00000 0.00000 1.00000
  Sm2 Sm 0.75000 0.00000 0.00000 1.00000
  Sm3 Sm 0.34172 0.40483 0.91172 1.00000
  Sm4 Sm 0.65828 0.59517 0.08828 1.00000
  Sm5 Sm 0.84172 0.91172 0.40483 1.00000
  Sm6 Sm 0.15828 0.08828 0.59517 1.00000
  Ho1 Ho 0.10312 0.74089 0.05288 1.00000
  Ho2 Ho 0.89688 0.25911 0.94712 1.00000
  Ho3 Ho 0.60312 0.05288 0.74089 1.00000
  Ho4 Ho 0.39688 0.94712 0.25911 1.00000
  Tm1 Tm 0.25000 0.50000 0.50000 1.00000
  Tm2 Tm 0.75000 0.50000 0.50000 1.00000
  Tm3 Tm 0.50315 0.74685 0.74685 1.00000
  Tm4 Tm 0.99685 0.25315 0.25315 1.00000
  Tm5 Tm 0.49685 0.25315 0.25315 1.00000
  Tm6 Tm 0.00315 0.74685 0.74685 1.00000
  Tm7 Tm 0.09777 0.55768 0.24678 1.00000
  Tm8 Tm 0.90223 0.44232 0.75322 1.00000
  Tm9 Tm 0.59777 0.24678 0.55768 1.00000
  Tm10 Tm 0.40223 0.75322 0.44232 1.00000
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