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HEAS Data Platform · Materials Science Database

Ca2(Fe5Rh)3

Alexandria ALEX

Alex-ID: agm007889999 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Ca2(Fe5Rh)3
Alex-ID
agm007889999
Elements
3
Sites
80
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
1,144.89
ų
Cell a
12.4497
Å
Cell b
12.4497
Å
Cell c
8.5294
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2(Fe5Rh)3
Ca
8.00 · 10.0%
Fe
60.00 · 75.0%
Rh
12.00 · 15.0%

Energy & Stability

Energy above hull
0.2075
eV/atom
Formation energy
0.1007
eV/atom
Corrected total energy
-603.9371
eV
Raw total energy
-603.9371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
87.1145
Total magnetisation
157.3568
μB

Additional Information

Prototype ID

A2B3C15_5_spg193

Decomposition

Ca5Rh2 Fe CaRh2

Computed at

2024-06-29 00:42:16.836265

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: agm007889999).

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 agm007889999
data_agm007889999
_cell_length_a     12.44968
_cell_length_b     12.44968
_cell_length_c     8.52937
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1144.89060
_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 0.60793 0.00000 0.25000 1.00000
  Ca2 Ca 0.39207 0.39207 0.25000 1.00000
  Ca3 Ca 0.39207 0.00000 0.75000 1.00000
  Ca4 Ca 0.00000 0.00000 0.25000 1.00000
  Ca5 Ca 0.00000 0.39207 0.75000 1.00000
  Ca6 Ca 0.60793 0.60793 0.75000 1.00000
  Ca7 Ca 0.00000 0.60793 0.25000 1.00000
  Ca8 Ca 0.00000 0.00000 0.75000 1.00000
  Fe1 Fe 0.69813 0.22879 0.75000 1.00000
  Fe2 Fe 0.60957 0.60957 0.39064 1.00000
  Fe3 Fe 0.80624 0.00000 0.48446 1.00000
  Fe4 Fe 0.77121 0.46934 0.75000 1.00000
  Fe5 Fe 0.80624 0.00000 0.01554 1.00000
  Fe6 Fe 0.77121 0.30187 0.25000 1.00000
  Fe7 Fe 0.00000 0.80624 0.48446 1.00000
  Fe8 Fe 0.80624 0.80624 0.51554 1.00000
  Fe9 Fe 0.80665 0.40333 0.50000 1.00000
  Fe10 Fe 0.00000 0.19376 0.98446 1.00000
  Fe11 Fe 0.40333 0.80665 0.00000 1.00000
  Fe12 Fe 0.46934 0.77121 0.75000 1.00000
  Fe13 Fe 0.83051 0.72090 0.25000 1.00000
  Fe14 Fe 0.59667 0.19335 0.00000 1.00000
  Fe15 Fe 0.60957 0.00000 0.89064 1.00000
  Fe16 Fe 0.19376 0.19376 0.48446 1.00000
  Fe17 Fe 0.59667 0.19335 0.50000 1.00000
  Fe18 Fe 0.30187 0.53066 0.75000 1.00000
  Fe19 Fe 0.72090 0.83051 0.25000 1.00000
  Fe20 Fe 0.19376 0.00000 0.98446 1.00000
  Fe21 Fe 0.40333 0.80665 0.50000 1.00000
  Fe22 Fe 0.46934 0.69813 0.25000 1.00000
  Fe23 Fe 0.39043 0.00000 0.39064 1.00000
  Fe24 Fe 0.10961 0.83051 0.75000 1.00000
  Fe25 Fe 0.19376 0.19376 0.01554 1.00000
  Fe26 Fe 0.00000 0.39043 0.39064 1.00000
  Fe27 Fe 0.00000 0.80624 0.01554 1.00000
  Fe28 Fe 0.19376 0.00000 0.51554 1.00000
  Fe29 Fe 0.59667 0.40333 0.00000 1.00000
  Fe30 Fe 0.69813 0.46934 0.25000 1.00000
  Fe31 Fe 0.53066 0.22879 0.25000 1.00000
  Fe32 Fe 0.59667 0.40333 0.50000 1.00000
  Fe33 Fe 0.19335 0.59667 0.00000 1.00000
  Fe34 Fe 0.19335 0.59667 0.50000 1.00000
  Fe35 Fe 0.39043 0.39043 0.89064 1.00000
  Fe36 Fe 0.27910 0.10961 0.25000 1.00000
  Fe37 Fe 0.16949 0.89039 0.25000 1.00000
  Fe38 Fe 0.60957 0.60957 0.10936 1.00000
  Fe39 Fe 0.83051 0.10961 0.75000 1.00000
  Fe40 Fe 0.27910 0.16949 0.75000 1.00000
  Fe41 Fe 0.89039 0.16949 0.25000 1.00000
  Fe42 Fe 0.00000 0.60957 0.60936 1.00000
  Fe43 Fe 0.00000 0.19376 0.51554 1.00000
  Fe44 Fe 0.39043 0.00000 0.10936 1.00000
  Fe45 Fe 0.89039 0.72090 0.75000 1.00000
  Fe46 Fe 0.10961 0.27910 0.25000 1.00000
  Fe47 Fe 0.53066 0.30187 0.75000 1.00000
  Fe48 Fe 0.80624 0.80624 0.98446 1.00000
  Fe49 Fe 0.00000 0.60957 0.89064 1.00000
  Fe50 Fe 0.16949 0.27910 0.75000 1.00000
  Fe51 Fe 0.60957 0.00000 0.60936 1.00000
  Fe52 Fe 0.30187 0.77121 0.25000 1.00000
  Fe53 Fe 0.22879 0.69813 0.75000 1.00000
  Fe54 Fe 0.40333 0.59667 0.50000 1.00000
  Fe55 Fe 0.39043 0.39043 0.60936 1.00000
  Fe56 Fe 0.80665 0.40333 0.00000 1.00000
  Fe57 Fe 0.00000 0.39043 0.10936 1.00000
  Fe58 Fe 0.22879 0.53066 0.25000 1.00000
  Fe59 Fe 0.72090 0.89039 0.75000 1.00000
  Fe60 Fe 0.40333 0.59667 0.00000 1.00000
  Rh1 Rh 0.20024 0.79976 0.00000 1.00000
  Rh2 Rh 0.79976 0.59951 0.50000 1.00000
  Rh3 Rh 0.59951 0.79976 0.50000 1.00000
  Rh4 Rh 0.40049 0.20024 0.00000 1.00000
  Rh5 Rh 0.20024 0.40049 0.00000 1.00000
  Rh6 Rh 0.20024 0.79976 0.50000 1.00000
  Rh7 Rh 0.40049 0.20024 0.50000 1.00000
  Rh8 Rh 0.79976 0.59951 0.00000 1.00000
  Rh9 Rh 0.79976 0.20024 0.50000 1.00000
  Rh10 Rh 0.59951 0.79976 0.00000 1.00000
  Rh11 Rh 0.20024 0.40049 0.50000 1.00000
  Rh12 Rh 0.79976 0.20024 0.00000 1.00000
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