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Ca4Ac2Sn3H2

Alexandria ALEX

Alex-ID: agm004490107 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca4Ac2Sn3H2
Alex-ID
agm004490107
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
315.06
ų
Cell a
4.8949
Å
Cell b
4.8949
Å
Cell c
13.5976
Å
α angle
100.37
°
β angle
100.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Ac2Sn3H2
Ca
4.00 · 36.4%
Ac
2.00 · 18.2%
Sn
3.00 · 27.3%
H
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0469
eV/atom
Formation energy
-0.6534
eV/atom
Corrected total energy
-41.9010
eV
Raw total energy
-41.9010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0758
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

A2B2C3D4_39_spg139

Decomposition

Ca3SnH2 Ca(AcSn)2

Computed at

2022-06-17 21:10:59.238829

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: agm004490107).

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 agm004490107
data_agm004490107
_cell_length_a     4.89485
_cell_length_b     4.89485
_cell_length_c     13.59759
_cell_angle_alpha  100.36916
_cell_angle_beta   100.36916
_cell_angle_gamma  90.00000
_cell_volume       315.06127
_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 0.42289 0.92289 0.84578 1.00000
  Ca2 Ca 0.92289 0.42289 0.84578 1.00000
  Ca3 Ca 0.07711 0.57711 0.15422 1.00000
  Ca4 Ca 0.57711 0.07711 0.15422 1.00000
  Ac1 Ac 0.30374 0.30374 0.60748 1.00000
  Ac2 Ac 0.69626 0.69626 0.39252 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.16966 0.16966 0.33932 1.00000
  Sn3 Sn 0.83034 0.83034 0.66068 1.00000
  H1 H 0.40376 0.40376 0.80753 1.00000
  H2 H 0.59624 0.59624 0.19247 1.00000
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