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Zr8H2C3

Alexandria ALEX

Alex-ID: agm006406902 · Space group: C2/m (#12)

Basic Information

Formula
Zr8H2C3
Alex-ID
agm006406902
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.62
ų
Cell a
6.6152
Å
Cell b
6.6152
Å
Cell c
5.7968
Å
α angle
73.14
°
β angle
73.14
°
γ angle
60.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr8H2C3
Zr
8.00 · 61.5%
H
2.00 · 15.4%
C
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0693
eV/atom
Formation energy
-0.5437
eV/atom
Corrected total energy
-109.6044
eV
Raw total energy
-109.6044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
8.7288
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C8_280_spg12

Decomposition

Zr2H2C Zr4HC2 Zr

Computed at

2024-02-26 18:23:39

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: agm006406902).

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 agm006406902
data_agm006406902
_cell_length_a     6.61523
_cell_length_b     6.61523
_cell_length_c     5.79680
_cell_angle_alpha  73.14068
_cell_angle_beta   73.14068
_cell_angle_gamma  60.83753
_cell_volume       208.61597
_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 0.38138 0.38138 0.23853 1.00000
  Zr2 Zr 0.61862 0.61862 0.76147 1.00000
  Zr3 Zr 0.88161 0.88161 0.24581 1.00000
  Zr4 Zr 0.11839 0.11839 0.75419 1.00000
  Zr5 Zr 0.87232 0.36492 0.25159 1.00000
  Zr6 Zr 0.36492 0.87232 0.25159 1.00000
  Zr7 Zr 0.63508 0.12768 0.74841 1.00000
  Zr8 Zr 0.12768 0.63508 0.74841 1.00000
  H1 H 0.68606 0.68606 0.37738 1.00000
  H2 H 0.31394 0.31394 0.62262 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
  C2 C 0.24756 0.75244 0.00000 1.00000
  C3 C 0.75244 0.24756 0.00000 1.00000
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