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Pa2Zn(CoH4)3

Alexandria ALEX

Alex-ID: agm004501045 · Space group: R-3m (#166)

Basic Information

Formula
Pa2Zn(CoH4)3
Alex-ID
agm004501045
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
138.18
ų
Cell a
5.5679
Å
Cell b
5.5679
Å
Cell c
5.5679
Å
α angle
66.11
°
β angle
66.11
°
γ angle
66.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Zn(CoH4)3
Pa
2.00 · 11.1%
Zn
1.00 · 5.6%
Co
3.00 · 16.7%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2178
eV/atom
Formation energy
-0.1082
eV/atom
Corrected total energy
-82.4706
eV
Raw total energy
-82.4706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4982
Total magnetisation
-0.0058
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

PaCoH6 Zn53Co7 Pa(CoH3)2

Computed at

2022-06-20 02:47:37.163827

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: agm004501045).

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 agm004501045
data_agm004501045
_cell_length_a     5.56787
_cell_length_b     5.56787
_cell_length_c     5.56787
_cell_angle_alpha  66.11278
_cell_angle_beta   66.11278
_cell_angle_gamma  66.11278
_cell_volume       138.18319
_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
  Pa1 Pa 0.59871 0.59871 0.59871 1.00000
  Pa2 Pa 0.40129 0.40129 0.40129 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  Co3 Co 0.00000 0.00000 0.50000 1.00000
  H1 H 0.31425 0.31425 0.88461 1.00000
  H2 H 0.87529 0.87529 0.39202 1.00000
  H3 H 0.39202 0.87529 0.87529 1.00000
  H4 H 0.88461 0.31425 0.31425 1.00000
  H5 H 0.87529 0.39202 0.87529 1.00000
  H6 H 0.31425 0.88461 0.31425 1.00000
  H7 H 0.68575 0.68575 0.11539 1.00000
  H8 H 0.12471 0.12471 0.60798 1.00000
  H9 H 0.60798 0.12471 0.12471 1.00000
  H10 H 0.11539 0.68575 0.68575 1.00000
  H11 H 0.12471 0.60798 0.12471 1.00000
  H12 H 0.68575 0.11539 0.68575 1.00000
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