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LaZn2CoH8

Alexandria ALEX

Alex-ID: agm004912934 · Space group: P-3 (#147)

Basic Information

Formula
LaZn2CoH8
Alex-ID
agm004912934
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
104.24
ų
Cell a
4.2821
Å
Cell b
4.2820
Å
Cell c
6.5632
Å
α angle
89.98
°
β angle
90.00
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaZn2CoH8
La
1.00 · 8.3%
Zn
2.00 · 16.7%
Co
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1065
eV/atom
Formation energy
-0.2311
eV/atom
Corrected total energy
-43.2987
eV
Raw total energy
-43.2986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
1.8526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_24_spg164

Decomposition

ZnH2 LaCoH6 Zn

Computed at

2023-01-01 22:27:37.819058

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: agm004912934).

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 agm004912934
data_agm004912934
_cell_length_a     4.28214
_cell_length_b     4.28197
_cell_length_c     6.56323
_cell_angle_alpha  89.97580
_cell_angle_beta   89.99622
_cell_angle_gamma  60.01528
_cell_volume       104.23646
_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
  La1 La 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.33342 0.33322 0.84227 1.00000
  Zn2 Zn 0.66658 0.66678 0.15773 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  H1 H 0.07307 0.68788 0.15984 1.00000
  H2 H 0.76096 0.92692 0.84034 1.00000
  H3 H 0.68799 0.23904 0.15964 1.00000
  H4 H 0.92693 0.31212 0.84016 1.00000
  H5 H 0.23904 0.07308 0.15966 1.00000
  H6 H 0.31201 0.76096 0.84036 1.00000
  H7 H 0.66666 0.66665 0.44287 1.00000
  H8 H 0.33334 0.33335 0.55713 1.00000
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