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Zr4SbH

Alexandria ALEX

Alex-ID: agm006629669 · Space group: C2/m (#12)

Basic Information

Formula
Zr4SbH
Alex-ID
agm006629669
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.63
ų
Cell a
4.2138
Å
Cell b
4.2138
Å
Cell c
13.4847
Å
α angle
81.10
°
β angle
81.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4SbH
Zr
8.00 · 66.7%
Sb
2.00 · 16.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
-0.4320
eV/atom
Corrected total energy
-88.2934
eV
Raw total energy
-88.2934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
9.9305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_4231_spg139

Decomposition

Zr3Sb Zr ZrH2

Computed at

2024-05-09 22:27:48.341743

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: agm006629669).

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 agm006629669
data_agm006629669
_cell_length_a     4.21379
_cell_length_b     4.21379
_cell_length_c     13.48473
_cell_angle_alpha  81.09538
_cell_angle_beta   81.09538
_cell_angle_gamma  90.00304
_cell_volume       233.62727
_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 0.50000 1.00000
  Zr2 Zr 0.50000 0.50000 0.50000 1.00000
  Zr3 Zr 0.70403 0.70403 0.08579 1.00000
  Zr4 Zr 0.29597 0.29597 0.91421 1.00000
  Zr5 Zr 0.59671 0.09679 0.30308 1.00000
  Zr6 Zr 0.09679 0.59671 0.30308 1.00000
  Zr7 Zr 0.90321 0.40329 0.69692 1.00000
  Zr8 Zr 0.40329 0.90321 0.69692 1.00000
  Sb1 Sb 0.17949 0.17949 0.13541 1.00000
  Sb2 Sb 0.82051 0.82051 0.86459 1.00000
  H1 H 0.41933 0.41933 0.66445 1.00000
  H2 H 0.58067 0.58067 0.33555 1.00000
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