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Ca2Y4Sn3H2

Alexandria ALEX

Alex-ID: agm006256259 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ca2Y4Sn3H2
Alex-ID
agm006256259
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
284.79
ų
Cell a
12.9484
Å
Cell b
12.9484
Å
Cell c
12.9484
Å
α angle
158.76
°
β angle
158.76
°
γ angle
30.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Y4Sn3H2
Ca
2.00 · 18.2%
Y
4.00 · 36.4%
Sn
3.00 · 27.3%
H
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1347
eV/atom
Formation energy
-0.6152
eV/atom
Corrected total energy
-55.1118
eV
Raw total energy
-55.1118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9751
Total magnetisation
1.0458
μB

Additional Information

Prototype ID

A2B2C3D4_69_spg139

Decomposition

Y10Sn6H Y5Sn4 Ca2Sn YH2

Computed at

2024-02-19 14:42:01

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: agm006256259).

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 agm006256259
data_agm006256259
_cell_length_a     12.94844
_cell_length_b     12.94844
_cell_length_c     12.94844
_cell_angle_alpha  158.75819
_cell_angle_beta   158.75819
_cell_angle_gamma  30.21770
_cell_volume       284.79495
_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 0.29997 0.29997 0.00000 1.00000
  Ca2 Ca 0.70003 0.70003 0.00000 1.00000
  Y1 Y 0.41754 0.91754 0.50000 1.00000
  Y2 Y 0.91754 0.41754 0.50000 1.00000
  Y3 Y 0.08246 0.58246 0.50000 1.00000
  Y4 Y 0.58246 0.08246 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.16938 0.16938 0.00000 1.00000
  Sn3 Sn 0.83062 0.83062 0.00000 1.00000
  H1 H 0.40686 0.40686 0.00000 1.00000
  H2 H 0.59314 0.59314 0.00000 1.00000
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