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CaAgRh

Alexandria ALEX

Alex-ID: agm002052239 · Space group: Cmc2_1 (#36)

Basic Information

Formula
CaAgRh
Alex-ID
agm002052239
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
248.60
ų
Cell a
4.6152
Å
Cell b
9.9265
Å
Cell c
5.4265
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAgRh
Ca
4.00 · 33.3%
Rh
4.00 · 33.3%
Ag
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1561
eV/atom
Formation energy
-0.2070
eV/atom
Corrected total energy
-51.3034
eV
Raw total energy
-51.3034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
7.1951
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_533_spg63

Decomposition

CaAg2 CaRh2

Computed at

2021-10-19 02:36:46

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: agm002052239).

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 agm002052239
data_agm002052239
_cell_length_a     4.61520
_cell_length_b     9.92651
_cell_length_c     5.42649
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       248.60326
_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 0.78164 0.49289 1.00000
  Ca2 Ca 0.00000 0.21836 0.99289 1.00000
  Ca3 Ca 0.50000 0.28164 0.49289 1.00000
  Ca4 Ca 0.50000 0.71836 0.99289 1.00000
  Rh1 Rh 0.00000 0.52082 0.22144 1.00000
  Rh2 Rh 0.00000 0.47918 0.72144 1.00000
  Rh3 Rh 0.50000 0.02082 0.22144 1.00000
  Rh4 Rh 0.50000 0.97918 0.72144 1.00000
  Ag1 Ag 0.00000 0.07156 0.48740 1.00000
  Ag2 Ag 0.00000 0.92844 0.98740 1.00000
  Ag3 Ag 0.50000 0.57156 0.48740 1.00000
  Ag4 Ag 0.50000 0.42844 0.98740 1.00000
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