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ZrIn(CuH3)2

Alexandria ALEX

Alex-ID: agm007721997 · Space group: C2/c (#15)

Basic Information

Formula
ZrIn(CuH3)2
Alex-ID
agm007721997
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
204.38
ų
Cell a
5.8392
Å
Cell b
5.8392
Å
Cell c
7.2519
Å
α angle
67.70
°
β angle
67.70
°
γ angle
94.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrIn(CuH3)2
Zr
2.00 · 10.0%
In
2.00 · 10.0%
Cu
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2027
eV/atom
Formation energy
-0.0087
eV/atom
Corrected total energy
-78.3252
eV
Raw total energy
-78.3252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2425
eV
DOS at Fermi level
3.4069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_422_spg15

Decomposition

InH2 Zr4H15 Cu CuH4

Computed at

2024-02-09 06:47:17

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: agm007721997).

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 agm007721997
data_agm007721997
_cell_length_a     5.83923
_cell_length_b     5.83923
_cell_length_c     7.25186
_cell_angle_alpha  67.70364
_cell_angle_beta   67.70364
_cell_angle_gamma  94.52145
_cell_volume       204.37878
_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 0.53861 0.46139 0.75000 1.00000
  Zr2 Zr 0.46139 0.53861 0.25000 1.00000
  In1 In 0.16287 0.83713 0.75000 1.00000
  In2 In 0.83713 0.16287 0.25000 1.00000
  Cu1 Cu 0.22696 0.02321 0.32231 1.00000
  Cu2 Cu 0.97679 0.77304 0.17769 1.00000
  Cu3 Cu 0.77304 0.97679 0.67769 1.00000
  Cu4 Cu 0.02321 0.22696 0.82231 1.00000
  H1 H 0.32198 0.36046 0.60361 1.00000
  H2 H 0.63954 0.67802 0.89639 1.00000
  H3 H 0.67802 0.63954 0.39639 1.00000
  H4 H 0.36046 0.32198 0.10361 1.00000
  H5 H 0.32441 0.76530 0.38248 1.00000
  H6 H 0.23470 0.67559 0.11752 1.00000
  H7 H 0.67559 0.23470 0.61752 1.00000
  H8 H 0.76530 0.32441 0.88248 1.00000
  H9 H 0.16600 0.44921 0.88239 1.00000
  H10 H 0.55079 0.83400 0.61761 1.00000
  H11 H 0.83400 0.55079 0.11761 1.00000
  H12 H 0.44921 0.16600 0.38239 1.00000
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