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HoEr5Sn6

Alexandria ALEX

Alex-ID: agm003676471 · Space group: C2/m (#12)

Basic Information

Formula
HoEr5Sn6
Alex-ID
agm003676471
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.09
ų
Cell a
9.1512
Å
Cell b
5.6537
Å
Cell c
7.5128
Å
α angle
67.90
°
β angle
80.81
°
γ angle
64.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoEr5Sn6
Ho
1.00 · 8.3%
Er
5.00 · 41.7%
Sn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0937
eV/atom
Formation energy
-0.6000
eV/atom
Corrected total energy
-58.6101
eV
Raw total energy
-58.6101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
5.6069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_69_spg12

Decomposition

Er11Sn10 HoSn2 HoSn

Computed at

2022-04-10 03:29:51.667081

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: agm003676471).

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 agm003676471
data_agm003676471
_cell_length_a     9.15121
_cell_length_b     5.65373
_cell_length_c     7.51281
_cell_angle_alpha  67.89701
_cell_angle_beta   80.81130
_cell_angle_gamma  64.88792
_cell_volume       326.09451
_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
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.16610 0.66780 1.00000
  Er2 Er 1.00000 0.33277 0.33446 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Er4 Er 0.00000 0.66723 0.66554 1.00000
  Er5 Er 0.50000 0.83390 0.33220 1.00000
  Sn1 Sn 0.74926 0.08445 0.33385 1.00000
  Sn2 Sn 0.25074 0.58170 0.33385 1.00000
  Sn3 Sn 0.24929 0.25346 1.00000 1.00000
  Sn4 Sn 0.75071 0.74654 0.00000 1.00000
  Sn5 Sn 0.74926 0.41830 0.66615 1.00000
  Sn6 Sn 0.25074 0.91555 0.66615 1.00000
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