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ZnCr

Alexandria ALEX

Alex-ID: agm004445997 · Space group: Pmn2_1 (#31)

Basic Information

Formula
ZnCr
Alex-ID
agm004445997
Elements
2
Sites
12
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
178.09
ų
Cell a
11.1737
Å
Cell b
2.5305
Å
Cell c
6.2985
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCr
Zn
6.00 · 50.0%
Cr
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3631
eV/atom
Formation energy
0.3631
eV/atom
Corrected total energy
-61.0530
eV
Raw total energy
-61.0530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
7.8650
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB_2247_spg31

Decomposition

Cr Zn

Computed at

2022-05-30 02:13:55.457903

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: agm004445997).

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 agm004445997
data_agm004445997
_cell_length_a     11.17370
_cell_length_b     2.53049
_cell_length_c     6.29851
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       178.08997
_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 0.77296 0.96220 0.28891 1.00000
  Zn2 Zn 0.72704 0.03780 0.78891 1.00000
  Zn3 Zn 0.22704 0.96220 0.28891 1.00000
  Zn4 Zn 0.27296 0.03780 0.78891 1.00000
  Zn5 Zn 0.00000 0.93587 0.93419 1.00000
  Zn6 Zn 0.50000 0.06413 0.43419 1.00000
  Cr1 Cr 0.89789 0.53424 0.58897 1.00000
  Cr2 Cr 0.60211 0.46576 0.08897 1.00000
  Cr3 Cr 0.10211 0.53424 0.58897 1.00000
  Cr4 Cr 0.39789 0.46576 0.08897 1.00000
  Cr5 Cr 0.00000 0.29172 0.31204 1.00000
  Cr6 Cr 0.50000 0.70828 0.81204 1.00000
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