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Sm3HoB5

Alexandria ALEX

Alex-ID: agm072808964 · Space group: P1 (#1)

Basic Information

Formula
Sm3HoB5
Alex-ID
agm072808964
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
156.73
ų
Cell a
5.1124
Å
Cell b
5.1614
Å
Cell c
6.5954
Å
α angle
72.43
°
β angle
71.90
°
γ angle
78.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3HoB5
Sm
3.00 · 33.3%
Ho
1.00 · 11.1%
B
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2435
eV/atom
Formation energy
-0.2141
eV/atom
Corrected total energy
-54.0631
eV
Raw total energy
-54.0630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6308
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1353_spg1

Decomposition

Sm2B5 HoB2 Sm

Computed at

2024-09-23 14:12:22.342941

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: agm072808964).

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 agm072808964
data_agm072808964
_cell_length_a     5.11237
_cell_length_b     5.16143
_cell_length_c     6.59543
_cell_angle_alpha  72.42844
_cell_angle_beta   71.90015
_cell_angle_gamma  78.79418
_cell_volume       156.73045
_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 0.65294 0.10335 0.18199 1.00000
  Sm2 Sm 0.22581 0.62935 0.89830 1.00000
  Sm3 Sm 0.70820 0.10615 0.66709 1.00000
  Ho1 Ho 0.21850 0.66304 0.38959 1.00000
  B1 B 0.07509 0.25557 0.28325 1.00000
  B2 B 0.77330 0.56437 0.78045 1.00000
  B3 B 0.68583 0.64057 0.53639 1.00000
  B4 B 0.80754 0.52282 0.28355 1.00000
  B5 B 0.68718 0.64004 0.03078 1.00000
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