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Zr2Cr3

Alexandria ALEX

Alex-ID: agm005505635 · Space group: Fdd2 (#43)

Basic Information

Formula
Zr2Cr3
Alex-ID
agm005505635
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
165.57
ų
Cell a
7.9933
Å
Cell b
7.0102
Å
Cell c
5.4380
Å
α angle
78.79
°
β angle
59.35
°
γ angle
41.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Cr3
Zr
4.00 · 40.0%
Cr
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1942
eV/atom
Formation energy
0.1504
eV/atom
Corrected total energy
-90.4285
eV
Raw total energy
-90.4285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0350
eV
DOS at Fermi level
9.8660
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

ZrCr2 Zr

Computed at

2023-03-20 05:24:01.127738

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: agm005505635).

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 agm005505635
data_agm005505635
_cell_length_a     7.99332
_cell_length_b     7.01020
_cell_length_c     5.43801
_cell_angle_alpha  78.79027
_cell_angle_beta   59.34762
_cell_angle_gamma  41.86210
_cell_volume       165.57483
_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 0.82379 0.27966 0.51014 1.00000
  Zr2 Zr 0.38641 0.51014 0.27966 1.00000
  Zr3 Zr 0.97034 0.42621 0.86359 1.00000
  Zr4 Zr 0.73986 0.86359 0.42621 1.00000
  Cr1 Cr 0.39267 0.85286 0.44179 1.00000
  Cr2 Cr 0.31268 0.44179 0.85286 1.00000
  Cr3 Cr 0.39714 0.85733 0.93732 1.00000
  Cr4 Cr 0.80821 0.93732 0.85733 1.00000
  Cr5 Cr 0.08445 0.91555 0.91555 1.00000
  Cr6 Cr 0.33445 0.16555 0.16555 1.00000
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