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CrAsRh

Alexandria ALEX

Alex-ID: agm002145278 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
CrAsRh
Alex-ID
agm002145278
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
178.28
ų
Cell a
3.8997
Å
Cell b
6.1236
Å
Cell c
7.4658
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrAsRh
Cr
4.00 · 33.3%
As
4.00 · 33.3%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0649
eV/atom
Formation energy
-0.2620
eV/atom
Corrected total energy
-89.6409
eV
Raw total energy
-89.6409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
10.7377
Total magnetisation
12.0578
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

AsRh2 As2Rh Cr

Computed at

2018-06-11 21:10:11

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: agm002145278).

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 agm002145278
data_agm002145278
_cell_length_a     3.89965
_cell_length_b     6.12359
_cell_length_c     7.46583
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       178.28309
_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
  Cr1 Cr 0.75000 0.03734 0.32021 1.00000
  Cr2 Cr 0.25000 0.96266 0.67979 1.00000
  Cr3 Cr 0.75000 0.53734 0.17979 1.00000
  Cr4 Cr 0.25000 0.46266 0.82021 1.00000
  As1 As 0.75000 0.74846 0.88036 1.00000
  As2 As 0.25000 0.25154 0.11964 1.00000
  As3 As 0.75000 0.24846 0.61964 1.00000
  As4 As 0.25000 0.75154 0.38036 1.00000
  Rh1 Rh 0.75000 0.15454 0.93409 1.00000
  Rh2 Rh 0.25000 0.84546 0.06591 1.00000
  Rh3 Rh 0.75000 0.65454 0.56591 1.00000
  Rh4 Rh 0.25000 0.34546 0.43409 1.00000
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