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Zr6Bi2HC

Alexandria ALEX

Alex-ID: agm007995513 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Zr6Bi2HC
Alex-ID
agm007995513
Elements
4
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
191.48
ų
Cell a
4.6291
Å
Cell b
4.6291
Å
Cell c
8.9358
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6Bi2HC
Zr
6.00 · 60.0%
Bi
2.00 · 20.0%
H
1.00 · 10.0%
C
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1240
eV/atom
Formation energy
-0.3795
eV/atom
Corrected total energy
-75.3094
eV
Raw total energy
-75.3094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5435
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D6_2094_spg123

Decomposition

Zr3Bi Zr2Bi Zr3BiC Zr2H2C

Computed at

2024-03-06 01:24:31.106381

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: agm007995513).

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 agm007995513
data_agm007995513
_cell_length_a     4.62908
_cell_length_b     4.62908
_cell_length_c     8.93583
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       191.47994
_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
  Zr1 Zr 0.50000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.00000 0.50000 1.00000
  Zr3 Zr 0.00000 0.50000 0.00000 1.00000
  Zr4 Zr 0.00000 0.50000 0.50000 1.00000
  Zr5 Zr 0.50000 0.50000 0.74356 1.00000
  Zr6 Zr 0.50000 0.50000 0.25644 1.00000
  Bi1 Bi 0.00000 0.00000 0.74296 1.00000
  Bi2 Bi 0.00000 0.00000 0.25704 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
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