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Zr7Cd(SbH)2

Alexandria ALEX

Alex-ID: agm006544288 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr7Cd(SbH)2
Alex-ID
agm006544288
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
230.26
ų
Cell a
12.9789
Å
Cell b
12.9789
Å
Cell c
12.9789
Å
α angle
161.06
°
β angle
161.06
°
γ angle
26.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr7Cd(SbH)2
Zr
7.00 · 58.3%
Cd
1.00 · 8.3%
Sb
2.00 · 16.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0275
eV/atom
Formation energy
-0.4866
eV/atom
Corrected total energy
-81.3237
eV
Raw total energy
-81.3237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1668
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_158_spg139

Decomposition

Zr2Cd Zr2Sb ZrH2

Computed at

2024-02-27 09:43:42

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: agm006544288).

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 agm006544288
data_agm006544288
_cell_length_a     12.97894
_cell_length_b     12.97894
_cell_length_c     12.97894
_cell_angle_alpha  161.05922
_cell_angle_beta   161.05922
_cell_angle_gamma  26.91119
_cell_volume       230.26177
_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 0.00000 1.00000
  Zr2 Zr 0.70347 0.70347 0.00000 1.00000
  Zr3 Zr 0.29653 0.29653 0.00000 1.00000
  Zr4 Zr 0.09425 0.59425 0.50000 1.00000
  Zr5 Zr 0.59425 0.09425 0.50000 1.00000
  Zr6 Zr 0.40575 0.90575 0.50000 1.00000
  Zr7 Zr 0.90575 0.40575 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.18087 0.18087 0.00000 1.00000
  Sb2 Sb 0.81913 0.81913 0.00000 1.00000
  H1 H 0.41678 0.41678 0.00000 1.00000
  H2 H 0.58322 0.58322 0.00000 1.00000
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