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Zn2(H3C)3

Alexandria ALEX

Alex-ID: agm006193387 · Space group: P1 (#1)

Basic Information

Formula
Zn2(H3C)3
Alex-ID
agm006193387
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
180.95
ų
Cell a
8.8432
Å
Cell b
8.8255
Å
Cell c
3.2397
Å
α angle
69.07
°
β angle
83.32
°
γ angle
123.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2(H3C)3
Zn
2.00 · 14.3%
C
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.5668
eV/atom
Formation energy
0.2649
eV/atom
Corrected total energy
-55.6775
eV
Raw total energy
-55.6775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0555
eV
DOS at Fermi level
1.9471
Total magnetisation
0.0876
μB

Additional Information

Prototype ID

A2B3C9_1064_spg1

Decomposition

H4C Zn C

Computed at

2024-02-06 17:17:42

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: agm006193387).

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 agm006193387
data_agm006193387
_cell_length_a     8.84323
_cell_length_b     8.82549
_cell_length_c     3.23968
_cell_angle_alpha  69.07247
_cell_angle_beta   83.31913
_cell_angle_gamma  123.27880
_cell_volume       180.95408
_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
  Zn1 Zn 0.26442 0.62434 0.91650 1.00000
  Zn2 Zn 0.46653 0.43613 0.11180 1.00000
  C1 C 0.44942 0.81823 0.13007 1.00000
  C2 C 0.61729 0.45888 0.50982 1.00000
  C3 C 0.74625 0.46840 0.64033 1.00000
  H1 H 0.85920 0.47676 0.75878 1.00000
  H2 H 0.90354 0.96866 0.25125 1.00000
  H3 H 0.59368 0.85673 0.08515 1.00000
  H4 H 0.16128 0.00178 0.60782 1.00000
  H5 H 0.92833 0.07109 0.20450 1.00000
  H6 H 0.22828 0.97503 0.63695 1.00000
  H7 H 0.47539 0.96763 0.99316 1.00000
  H8 H 0.03501 0.47676 0.04465 1.00000
  H9 H 0.27140 0.39958 0.10923 1.00000
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