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Ca5ZrBi5

Alexandria ALEX

Alex-ID: agm003674345 · Space group: C2/m (#12)

Basic Information

Formula
Ca5ZrBi5
Alex-ID
agm003674345
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
394.92
ų
Cell a
6.3287
Å
Cell b
8.1301
Å
Cell c
8.7387
Å
α angle
106.12
°
β angle
90.00
°
γ angle
112.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5ZrBi5
Ca
5.00 · 45.5%
Zr
1.00 · 9.1%
Bi
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1624
eV/atom
Formation energy
-0.5920
eV/atom
Corrected total energy
-44.4750
eV
Raw total energy
-44.4750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7654
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

Ca16Bi11 Ca11Bi10 ZrBi

Computed at

2022-04-09 10:15:53.585485

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: agm003674345).

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 agm003674345
data_agm003674345
_cell_length_a     6.32875
_cell_length_b     8.13011
_cell_length_c     8.73866
_cell_angle_alpha  106.11849
_cell_angle_beta   90.00000
_cell_angle_gamma  112.90577
_cell_volume       394.91944
_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 0.68395 0.36790 0.32277 1.00000
  Ca2 Ca 0.67523 0.35046 0.85135 1.00000
  Ca3 Ca 0.00000 0.00000 0.50000 1.00000
  Ca4 Ca 0.32477 0.64954 0.14865 1.00000
  Ca5 Ca 0.31605 0.63210 0.67723 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.85034 0.70067 0.16712 1.00000
  Bi2 Bi 0.84314 0.68628 0.67807 1.00000
  Bi3 Bi 0.50000 0.00000 0.00000 1.00000
  Bi4 Bi 0.15686 0.31372 0.32193 1.00000
  Bi5 Bi 0.14966 0.29933 0.83288 1.00000
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