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ZrAlCr3

Alexandria ALEX

Alex-ID: agm005248065 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
ZrAlCr3
Alex-ID
agm005248065
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
151.13
ų
Cell a
6.3663
Å
Cell b
6.3663
Å
Cell c
4.9194
Å
α angle
90.00
°
β angle
90.00
°
γ angle
130.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAlCr3
Zr
2.00 · 20.0%
Al
2.00 · 20.0%
Cr
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3165
eV/atom
Formation energy
0.1218
eV/atom
Corrected total energy
-81.1097
eV
Raw total energy
-81.1097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
10.9094
Total magnetisation
0.6687
μB

Additional Information

Prototype ID

ABC3_182_spg63

Decomposition

Zr6Al7 Zr4Al3 Cr

Computed at

2023-04-21 04:41:06.967578

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: agm005248065).

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 agm005248065
data_agm005248065
_cell_length_a     6.36627
_cell_length_b     6.36627
_cell_length_c     4.91935
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  130.70910
_cell_volume       151.13497
_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 0.59682 0.40318 0.75000 1.00000
  Zr2 Zr 0.40318 0.59682 0.25000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.04236 0.39002 0.75000 1.00000
  Cr2 Cr 0.19471 0.80529 0.75000 1.00000
  Cr3 Cr 0.60998 0.95764 0.75000 1.00000
  Cr4 Cr 0.95764 0.60998 0.25000 1.00000
  Cr5 Cr 0.80529 0.19471 0.25000 1.00000
  Cr6 Cr 0.39002 0.04236 0.25000 1.00000
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