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Zn(CrH2)2

Alexandria ALEX

Alex-ID: agm096178593 · Space group: C2/m (#12)

Basic Information

Formula
Zn(CrH2)2
Alex-ID
agm096178593
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
59.75
ų
Cell a
2.6892
Å
Cell b
4.4747
Å
Cell c
5.2846
Å
α angle
76.74
°
β angle
104.71
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(CrH2)2
Zn
1.00 · 14.3%
Cr
2.00 · 28.6%
H
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0851
eV/atom
Formation energy
0.0089
eV/atom
Corrected total energy
-33.4214
eV
Raw total energy
-33.4214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0903
eV
DOS at Fermi level
4.1538
Total magnetisation
-0.0068
μB

Additional Information

Prototype ID

AB2C4_198_spg12

Decomposition

CrH ZnH2

Computed at

2025-04-10 19:46:09

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: agm096178593).

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 agm096178593
data_agm096178593
_cell_length_a     2.68919
_cell_length_b     4.47472
_cell_length_c     5.28455
_cell_angle_alpha  76.74414
_cell_angle_beta   104.70834
_cell_angle_gamma  89.98746
_cell_volume       59.75290
_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
  Zn1 Zn 0.78600 0.78606 0.64310 1.00000
  Cr1 Cr 0.06182 0.01962 0.19621 1.00000
  Cr2 Cr 0.50945 0.55171 0.08940 1.00000
  H1 H 0.63599 0.18982 0.34427 1.00000
  H2 H 0.93536 0.38151 0.94134 1.00000
  H3 H 0.11337 0.61300 0.29803 1.00000
  H4 H 0.45800 0.95828 0.98766 1.00000
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