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Ca2(HoSn)3

Alexandria ALEX

Alex-ID: agm009772849 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ca2(HoSn)3
Alex-ID
agm009772849
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
468.13
ų
Cell a
9.0467
Å
Cell b
9.0467
Å
Cell c
6.6047
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2(HoSn)3
Ca
4.00 · 25.0%
Ho
6.00 · 37.5%
Sn
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0445
eV/atom
Formation energy
-0.6516
eV/atom
Corrected total energy
-69.9221
eV
Raw total energy
-69.9221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
5.9292
Total magnetisation
1.2983
μB

Additional Information

Prototype ID

A2B3C3_273_spg15

Decomposition

Ho5Sn3 Ca2Sn Ho5Sn4

Computed at

2024-05-10 23:38:01.504850

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: agm009772849).

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 agm009772849
data_agm009772849
_cell_length_a     9.04669
_cell_length_b     9.04669
_cell_length_c     6.60474
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       468.12946
_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
  Ca1 Ca 0.33333 0.66667 0.00000 1.00000
  Ca2 Ca 0.66667 0.33333 0.50000 1.00000
  Ca3 Ca 0.66667 0.33333 0.00000 1.00000
  Ca4 Ca 0.33333 0.66667 0.50000 1.00000
  Ho1 Ho 0.00000 0.25233 0.75000 1.00000
  Ho2 Ho 0.25233 0.00000 0.75000 1.00000
  Ho3 Ho 0.74767 0.74767 0.75000 1.00000
  Ho4 Ho 0.00000 0.74767 0.25000 1.00000
  Ho5 Ho 0.74767 0.00000 0.25000 1.00000
  Ho6 Ho 0.25233 0.25233 0.25000 1.00000
  Sn1 Sn 0.00000 0.61350 0.75000 1.00000
  Sn2 Sn 0.61350 0.00000 0.75000 1.00000
  Sn3 Sn 0.38650 0.38650 0.75000 1.00000
  Sn4 Sn 0.00000 0.38650 0.25000 1.00000
  Sn5 Sn 0.38650 0.00000 0.25000 1.00000
  Sn6 Sn 0.61350 0.61350 0.25000 1.00000
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