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FeAsRh

Alexandria ALEX

Alex-ID: agm005277448 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
FeAsRh
Alex-ID
agm005277448
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
128.78
ų
Cell a
6.3829
Å
Cell b
6.3829
Å
Cell c
3.6500
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeAsRh
Fe
3.00 · 33.3%
As
3.00 · 33.3%
Rh
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1457
eV/atom
Formation energy
-0.1811
eV/atom
Corrected total energy
-63.0213
eV
Raw total energy
-63.0213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
6.9207
Total magnetisation
6.9838
μB

Additional Information

Prototype ID

ABC_250_spg189

Decomposition

AsRh2 As2Rh Fe

Computed at

2023-04-21 02:55:37.651598

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: agm005277448).

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 agm005277448
data_agm005277448
_cell_length_a     6.38286
_cell_length_b     6.38286
_cell_length_c     3.64996
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       128.78043
_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
  Fe1 Fe 0.39519 0.39519 0.50000 1.00000
  Fe2 Fe 0.00000 0.60481 0.50000 1.00000
  Fe3 Fe 0.60481 0.00000 0.50000 1.00000
  As1 As 0.33333 0.66667 0.00000 1.00000
  As2 As 0.66667 0.33333 0.00000 1.00000
  As3 As 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.73454 0.73454 0.00000 1.00000
  Rh2 Rh 0.00000 0.26546 0.00000 1.00000
  Rh3 Rh 0.26546 0.00000 0.00000 1.00000
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