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ZrNb(CuH4)2

Alexandria ALEX

Alex-ID: agm007398564 · Space group: C2/m (#12)

Basic Information

Formula
ZrNb(CuH4)2
Alex-ID
agm007398564
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
93.19
ų
Cell a
5.2100
Å
Cell b
5.2100
Å
Cell c
5.1618
Å
α angle
78.98
°
β angle
78.98
°
γ angle
42.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNb(CuH4)2
Zr
1.00 · 8.3%
Nb
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1707
eV/atom
Formation energy
-0.0902
eV/atom
Corrected total energy
-53.9379
eV
Raw total energy
-53.9379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1953
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D8_305_spg12

Decomposition

Zr4H15 Zr(NbH3)2 Cu CuH4

Computed at

2024-02-07 22:39:39

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: agm007398564).

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 agm007398564
data_agm007398564
_cell_length_a     5.20997
_cell_length_b     5.20997
_cell_length_c     5.16176
_cell_angle_alpha  78.98190
_cell_angle_beta   78.98190
_cell_angle_gamma  42.81095
_cell_volume       93.18830
_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 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.23586 0.23586 0.33324 1.00000
  Cu2 Cu 0.76414 0.76414 0.66676 1.00000
  H1 H 0.07703 0.07703 0.59217 1.00000
  H2 H 0.41241 0.41241 0.18394 1.00000
  H3 H 0.92297 0.92297 0.40783 1.00000
  H4 H 0.40602 0.85786 0.20135 1.00000
  H5 H 0.59398 0.14214 0.79865 1.00000
  H6 H 0.85786 0.40602 0.20135 1.00000
  H7 H 0.14214 0.59398 0.79865 1.00000
  H8 H 0.58759 0.58759 0.81606 1.00000
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