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Ca2Y5Bi3H2

Alexandria ALEX

Alex-ID: agm006396997 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2Y5Bi3H2
Alex-ID
agm006396997
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
308.56
ų
Cell a
14.0751
Å
Cell b
14.0751
Å
Cell c
14.0751
Å
α angle
160.57
°
β angle
160.57
°
γ angle
27.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Y5Bi3H2
Ca
2.00 · 16.7%
Y
5.00 · 41.7%
Bi
3.00 · 25.0%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1135
eV/atom
Formation energy
-0.6051
eV/atom
Corrected total energy
-61.7025
eV
Raw total energy
-61.7025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.8219
Total magnetisation
2.1134
μB

Additional Information

Prototype ID

A2B2C3D5_19_spg139

Decomposition

Y5Bi3 Ca5Bi3 YH2 Y

Computed at

2024-02-26 19:11:09

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: agm006396997).

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 agm006396997
data_agm006396997
_cell_length_a     14.07512
_cell_length_b     14.07512
_cell_length_c     14.07512
_cell_angle_alpha  160.56563
_cell_angle_beta   160.56563
_cell_angle_gamma  27.61942
_cell_volume       308.56396
_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 0.70273 0.70273 0.00000 1.00000
  Ca2 Ca 0.29727 0.29727 0.00000 1.00000
  Y1 Y 0.59162 0.09162 0.50000 1.00000
  Y2 Y 0.40838 0.90838 0.50000 1.00000
  Y3 Y 0.09162 0.59162 0.50000 1.00000
  Y4 Y 0.90838 0.40838 0.50000 1.00000
  Y5 Y 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.17803 0.17803 0.00000 1.00000
  Bi2 Bi 0.82197 0.82197 0.00000 1.00000
  Bi3 Bi 0.00000 0.00000 0.00000 1.00000
  H1 H 0.41641 0.41641 0.00000 1.00000
  H2 H 0.58359 0.58359 0.00000 1.00000
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