Ca2(Al5Rh)3

Alexandria ALEX

Alex-ID: agm007889840 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula

Ca2(Al5Rh)3

Alex-ID

agm007889840

Elements

Sites

Space group

P6_3/mcm (#193)

Crystal system

hexagonal

Volume

1,350.71

Å³

Cell a

13.1342

Cell b

13.1342

Cell c

9.0411

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca2(Al5Rh)3

8.00 · 10.0%

60.00 · 75.0%

12.00 · 15.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.5339

eV/atom

Corrected total energy

-371.6816

Raw total energy

-371.6816

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

18.8621

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C15_0_spg193

Decomposition

Ca2(Al5Rh)3

Computed at

2025-01-20 10:48:18

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: agm007889840).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm007889840
data_agm007889840
_cell_length_a     13.13425
_cell_length_b     13.13425
_cell_length_c     9.04109
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1350.70863
_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 0.60476 0.00000 0.25000 1.00000
  Ca2 Ca 0.39524 0.39524 0.25000 1.00000
  Ca3 Ca 0.39524 0.00000 0.75000 1.00000
  Ca4 Ca 0.00000 0.00000 0.25000 1.00000
  Ca5 Ca 0.00000 0.39524 0.75000 1.00000
  Ca6 Ca 0.60476 0.60476 0.75000 1.00000
  Ca7 Ca 0.00000 0.60476 0.25000 1.00000
  Ca8 Ca 0.00000 0.00000 0.75000 1.00000
  Al1 Al 0.72588 0.25219 0.75000 1.00000
  Al2 Al 0.61490 0.61490 0.39730 1.00000
  Al3 Al 0.79990 0.00000 0.47214 1.00000
  Al4 Al 0.74781 0.47369 0.75000 1.00000
  Al5 Al 0.79990 0.00000 0.02786 1.00000
  Al6 Al 0.74781 0.27412 0.25000 1.00000
  Al7 Al 0.00000 0.79990 0.47214 1.00000
  Al8 Al 0.79990 0.79990 0.52786 1.00000
  Al9 Al 0.81670 0.40835 0.50000 1.00000
  Al10 Al 0.00000 0.20010 0.97214 1.00000
  Al11 Al 0.40835 0.81670 0.00000 1.00000
  Al12 Al 0.47369 0.74781 0.75000 1.00000
  Al13 Al 0.83456 0.71555 0.25000 1.00000
  Al14 Al 0.59165 0.18330 0.00000 1.00000
  Al15 Al 0.61490 0.00000 0.89730 1.00000
  Al16 Al 0.20010 0.20010 0.47214 1.00000
  Al17 Al 0.59165 0.18330 0.50000 1.00000
  Al18 Al 0.27412 0.52631 0.75000 1.00000
  Al19 Al 0.71555 0.83456 0.25000 1.00000
  Al20 Al 0.20010 0.00000 0.97214 1.00000
  Al21 Al 0.40835 0.81670 0.50000 1.00000
  Al22 Al 0.47369 0.72588 0.25000 1.00000
  Al23 Al 0.38510 0.00000 0.39730 1.00000
  Al24 Al 0.11901 0.83456 0.75000 1.00000
  Al25 Al 0.20010 0.20010 0.02786 1.00000
  Al26 Al 0.00000 0.38510 0.39730 1.00000
  Al27 Al 0.00000 0.79990 0.02786 1.00000
  Al28 Al 0.20010 0.00000 0.52786 1.00000
  Al29 Al 0.59165 0.40835 0.00000 1.00000
  Al30 Al 0.72588 0.47369 0.25000 1.00000
  Al31 Al 0.52631 0.25219 0.25000 1.00000
  Al32 Al 0.59165 0.40835 0.50000 1.00000
  Al33 Al 0.18330 0.59165 0.00000 1.00000
  Al34 Al 0.18330 0.59165 0.50000 1.00000
  Al35 Al 0.38510 0.38510 0.89730 1.00000
  Al36 Al 0.28445 0.11901 0.25000 1.00000
  Al37 Al 0.16544 0.88099 0.25000 1.00000
  Al38 Al 0.61490 0.61490 0.10270 1.00000
  Al39 Al 0.83456 0.11901 0.75000 1.00000
  Al40 Al 0.28445 0.16544 0.75000 1.00000
  Al41 Al 0.88099 0.16544 0.25000 1.00000
  Al42 Al 0.00000 0.61490 0.60270 1.00000
  Al43 Al 0.00000 0.20010 0.52786 1.00000
  Al44 Al 0.38510 0.00000 0.10270 1.00000
  Al45 Al 0.88099 0.71555 0.75000 1.00000
  Al46 Al 0.11901 0.28445 0.25000 1.00000
  Al47 Al 0.52631 0.27412 0.75000 1.00000
  Al48 Al 0.79990 0.79990 0.97214 1.00000
  Al49 Al 0.00000 0.61490 0.89730 1.00000
  Al50 Al 0.16544 0.28445 0.75000 1.00000
  Al51 Al 0.61490 0.00000 0.60270 1.00000
  Al52 Al 0.27412 0.74781 0.25000 1.00000
  Al53 Al 0.25219 0.72588 0.75000 1.00000
  Al54 Al 0.40835 0.59165 0.50000 1.00000
  Al55 Al 0.38510 0.38510 0.60270 1.00000
  Al56 Al 0.81670 0.40835 0.00000 1.00000
  Al57 Al 0.00000 0.38510 0.10270 1.00000
  Al58 Al 0.25219 0.52631 0.25000 1.00000
  Al59 Al 0.71555 0.88099 0.75000 1.00000
  Al60 Al 0.40835 0.59165 0.00000 1.00000
  Rh1 Rh 0.20264 0.79736 0.00000 1.00000
  Rh2 Rh 0.79736 0.59472 0.50000 1.00000
  Rh3 Rh 0.59472 0.79736 0.50000 1.00000
  Rh4 Rh 0.40528 0.20264 0.00000 1.00000
  Rh5 Rh 0.20264 0.40528 0.00000 1.00000
  Rh6 Rh 0.20264 0.79736 0.50000 1.00000
  Rh7 Rh 0.40528 0.20264 0.50000 1.00000
  Rh8 Rh 0.79736 0.59472 0.00000 1.00000
  Rh9 Rh 0.79736 0.20264 0.50000 1.00000
  Rh10 Rh 0.59472 0.79736 0.00000 1.00000
  Rh11 Rh 0.20264 0.40528 0.50000 1.00000
  Rh12 Rh 0.79736 0.20264 0.00000 1.00000

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