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Zr4Cr3

Alexandria ALEX

Alex-ID: agm005488130 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr4Cr3
Alex-ID
agm005488130
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
130.13
ų
Cell a
14.6283
Å
Cell b
14.6283
Å
Cell c
14.6283
Å
α angle
168.23
°
β angle
168.23
°
γ angle
16.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4Cr3
Zr
4.00 · 57.1%
Cr
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2124
eV/atom
Formation energy
0.1811
eV/atom
Corrected total energy
-61.7953
eV
Raw total energy
-61.7953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
8.9906
Total magnetisation
1.5180
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

ZrCr2 Zr

Computed at

2023-03-19 11:08:00.910946

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: agm005488130).

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 agm005488130
data_agm005488130
_cell_length_a     14.62834
_cell_length_b     14.62834
_cell_length_c     14.62834
_cell_angle_alpha  168.23497
_cell_angle_beta   168.23497
_cell_angle_gamma  16.66776
_cell_volume       130.13344
_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 0.83666 0.83666 0.00000 1.00000
  Zr2 Zr 0.56304 0.56304 0.00000 1.00000
  Zr3 Zr 0.43696 0.43696 0.00000 1.00000
  Zr4 Zr 0.16334 0.16334 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.72928 0.72928 0.00000 1.00000
  Cr3 Cr 0.27072 0.27072 0.00000 1.00000
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