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ZrNb(CrH3)2

Alexandria ALEX

Alex-ID: agm007686510 · Space group: P-1 (#2)

Basic Information

Formula
ZrNb(CrH3)2
Alex-ID
agm007686510
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
84.75
ų
Cell a
4.9900
Å
Cell b
5.0471
Å
Cell c
4.8679
Å
α angle
65.31
°
β angle
54.75
°
γ angle
59.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNb(CrH3)2
Zr
1.00 · 10.0%
Nb
1.00 · 10.0%
Cr
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2978
eV/atom
Formation energy
-0.0429
eV/atom
Corrected total energy
-57.7323
eV
Raw total energy
-57.7323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0546
eV
DOS at Fermi level
4.2127
Total magnetisation
2.4445
μB

Additional Information

Prototype ID

ABC2D6_440_spg2

Decomposition

Zr(NbH3)2 ZrH2 CrH

Computed at

2025-04-29 17:21:46

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: agm007686510).

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 agm007686510
data_agm007686510
_cell_length_a     4.98996
_cell_length_b     5.04708
_cell_length_c     4.86792
_cell_angle_alpha  65.31207
_cell_angle_beta   54.74965
_cell_angle_gamma  59.28937
_cell_volume       84.74729
_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 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.73681 0.82437 0.69324 1.00000
  Cr2 Cr 0.26319 0.17563 0.30676 1.00000
  H1 H 0.44223 0.66484 0.83750 1.00000
  H2 H 0.00302 0.68324 0.86937 1.00000
  H3 H 0.36889 0.86734 0.13316 1.00000
  H4 H 0.55777 0.33516 0.16250 1.00000
  H5 H 0.99698 0.31676 0.13063 1.00000
  H6 H 0.63111 0.13266 0.86684 1.00000
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