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Sm10YHo4

Alexandria ALEX

Alex-ID: agm005997515 · Space group: I4/m (#87)

Basic Information

Formula
Sm10YHo4
Alex-ID
agm005997515
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
583.54
ų
Cell a
7.7447
Å
Cell b
9.5049
Å
Cell c
9.5049
Å
α angle
80.45
°
β angle
65.96
°
γ angle
65.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm10YHo4
Sm
10.00 · 66.7%
Y
1.00 · 6.7%
Ho
4.00 · 26.7%

Energy & Stability

Energy above hull
0.7187
eV/atom
Formation energy
0.7162
eV/atom
Corrected total energy
-61.2691
eV
Raw total energy
-61.2691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.7996
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Sm2Ho7 Sm4YHo Sm

Computed at

2023-08-08 20:18:51.668090

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: agm005997515).

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 agm005997515
data_agm005997515
_cell_length_a     7.74466
_cell_length_b     9.50489
_cell_length_c     9.50489
_cell_angle_alpha  80.44594
_cell_angle_beta   65.95814
_cell_angle_gamma  65.95813
_cell_volume       583.54406
_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 0.50000 0.50000 1.00000
  Sm2 Sm 0.64916 0.30141 0.89852 1.00000
  Sm3 Sm 0.04942 0.10148 0.30141 1.00000
  Sm4 Sm 0.45232 0.89852 0.69859 1.00000
  Sm5 Sm 0.84909 0.69859 0.10148 1.00000
  Sm6 Sm 0.35084 0.69859 0.10148 1.00000
  Sm7 Sm 0.75000 0.50000 0.50000 1.00000
  Sm8 Sm 0.15091 0.30141 0.89852 1.00000
  Sm9 Sm 0.54768 0.10148 0.30141 1.00000
  Sm10 Sm 0.95058 0.89852 0.69859 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.39974 0.80064 0.39987 1.00000
  Ho2 Ho 0.79962 0.60013 0.80064 1.00000
  Ho3 Ho 0.20038 0.39987 0.19936 1.00000
  Ho4 Ho 0.60026 0.19936 0.60013 1.00000
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