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Ac(HoSn)2

Alexandria ALEX

Alex-ID: agm003388134 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac(HoSn)2
Alex-ID
agm003388134
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
159.45
ų
Cell a
4.8234
Å
Cell b
4.8234
Å
Cell c
7.6557
Å
α angle
108.37
°
β angle
108.37
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(HoSn)2
Ac
1.00 · 20.0%
Ho
2.00 · 40.0%
Sn
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
-0.5872
eV/atom
Corrected total energy
-24.2072
eV
Raw total energy
-24.2072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.7042
Total magnetisation
-0.0045
μB

Additional Information

Prototype ID

AB2C2_582_spg139

Decomposition

Ho5Sn3 Ac4Sn3 Ac2Ho3Sn4

Computed at

2022-02-19 18:22:19.741228

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: agm003388134).

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 agm003388134
data_agm003388134
_cell_length_a     4.82342
_cell_length_b     4.82337
_cell_length_c     7.65571
_cell_angle_alpha  108.37135
_cell_angle_beta   108.37165
_cell_angle_gamma  89.98263
_cell_volume       159.44549
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.25013 0.74986 0.50000 1.00000
  Ho2 Ho 0.74987 0.25014 0.50000 1.00000
  Sn1 Sn 0.60641 0.60641 0.21265 1.00000
  Sn2 Sn 0.39359 0.39359 0.78735 1.00000
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