Ca(Al5Cr)2

Alexandria ALEX

Alex-ID: agm003278570 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula

Ca(Al5Cr)2

Alex-ID

agm003278570

Elements

Sites

Space group

P4/nmm (#129)

Crystal system

tetragonal

Volume

853.88

Å³

Cell a

5.1438

Cell b

12.8842

Cell c

12.8842

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca(Al5Cr)2

4.00 · 7.7%

40.00 · 76.9%

8.00 · 15.4%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.1837

eV/atom

Corrected total energy

-244.3684

Raw total energy

-244.3684

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

27.4502

Total magnetisation

6.1002

μB

Additional Information

Prototype ID

AB2C10_6_spg129

Decomposition

Ca(Al5Cr)2

Computed at

2022-02-09 08:28:31.151565

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: agm003278570).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003278570
data_agm003278570
_cell_length_a     5.14376
_cell_length_b     12.88421
_cell_length_c     12.88421
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       853.87901
_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
  Ca1 Ca 0.00000 0.50000 0.50000 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Ca3 Ca 0.51995 0.00000 0.50000 1.00000
  Ca4 Ca 0.48005 0.50000 0.00000 1.00000
  Al1 Al 0.00000 0.17395 0.17395 1.00000
  Al2 Al 0.00000 0.67395 0.32605 1.00000
  Al3 Al 0.00000 0.32605 0.67395 1.00000
  Al4 Al 0.00000 0.82605 0.82605 1.00000
  Al5 Al 0.00000 0.32605 0.32605 1.00000
  Al6 Al 0.00000 0.82605 0.17395 1.00000
  Al7 Al 0.00000 0.17395 0.82605 1.00000
  Al8 Al 0.00000 0.67395 0.67395 1.00000
  Al9 Al 0.50000 0.61325 0.61325 1.00000
  Al10 Al 0.50000 0.11325 0.88675 1.00000
  Al11 Al 0.50000 0.88675 0.11325 1.00000
  Al12 Al 0.50000 0.38675 0.38675 1.00000
  Al13 Al 0.50000 0.88675 0.88675 1.00000
  Al14 Al 0.50000 0.38675 0.61325 1.00000
  Al15 Al 0.50000 0.61325 0.38675 1.00000
  Al16 Al 0.50000 0.11325 0.11325 1.00000
  Al17 Al 0.74946 0.23897 0.50000 1.00000
  Al18 Al 0.74946 0.00000 0.26103 1.00000
  Al19 Al 0.74946 0.00000 0.73897 1.00000
  Al20 Al 0.74946 0.76103 0.50000 1.00000
  Al21 Al 0.25054 0.26103 0.00000 1.00000
  Al22 Al 0.25054 0.73897 0.00000 1.00000
  Al23 Al 0.25054 0.50000 0.23897 1.00000
  Al24 Al 0.25054 0.50000 0.76103 1.00000
  Al25 Al 0.03712 0.10873 0.60873 1.00000
  Al26 Al 0.03712 0.10873 0.39127 1.00000
  Al27 Al 0.03712 0.89127 0.60873 1.00000
  Al28 Al 0.03712 0.89127 0.39127 1.00000
  Al29 Al 0.96288 0.39127 0.10873 1.00000
  Al30 Al 0.96288 0.60873 0.89127 1.00000
  Al31 Al 0.96288 0.60873 0.10873 1.00000
  Al32 Al 0.96288 0.39127 0.89127 1.00000
  Al33 Al 0.48103 0.17465 0.67465 1.00000
  Al34 Al 0.48103 0.17465 0.32535 1.00000
  Al35 Al 0.48103 0.82535 0.67465 1.00000
  Al36 Al 0.48103 0.82535 0.32535 1.00000
  Al37 Al 0.51897 0.32535 0.17465 1.00000
  Al38 Al 0.51897 0.67465 0.82535 1.00000
  Al39 Al 0.51897 0.67465 0.17465 1.00000
  Al40 Al 0.51897 0.32535 0.82535 1.00000
  Cr1 Cr 0.25423 0.74036 0.50000 1.00000
  Cr2 Cr 0.25423 0.00000 0.75964 1.00000
  Cr3 Cr 0.25423 0.00000 0.24036 1.00000
  Cr4 Cr 0.25423 0.25964 0.50000 1.00000
  Cr5 Cr 0.74577 0.75964 0.00000 1.00000
  Cr6 Cr 0.74577 0.24036 0.00000 1.00000
  Cr7 Cr 0.74577 0.50000 0.74036 1.00000
  Cr8 Cr 0.74577 0.50000 0.25964 1.00000

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