Navigation

HEAS Data Platform · Materials Science Database

CaErCuRhO6

Alexandria ALEX

Alex-ID: agm011473864 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
CaErCuRhO6
Alex-ID
agm011473864
Elements
5
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
230.00
ų
Cell a
5.6920
Å
Cell b
5.3188
Å
Cell c
9.2877
Å
α angle
54.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaErCuRhO6
Ca
2.00 · 10.0%
Er
2.00 · 10.0%
Cu
2.00 · 10.0%
Rh
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0732
eV/atom
Formation energy
-2.2459
eV/atom
Corrected total energy
-140.5693
eV
Raw total energy
-132.1418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
12.8309
Total magnetisation
5.7563
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

Ca(CuO2)2 Er2Rh2O7 CaRhO3 Er2O3

Computed at

2024-05-15 04:00:22.051519

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: agm011473864).

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 agm011473864
data_agm011473864
_cell_length_a     5.69196
_cell_length_b     5.31884
_cell_length_c     9.28772
_cell_angle_alpha  54.88136
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.99690
_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 0.81852 0.26814 0.74953 1.00000
  Ca2 Ca 0.18148 0.26814 0.24953 1.00000
  Er1 Er 0.33048 0.72595 0.74817 1.00000
  Er2 Er 0.66952 0.72595 0.24817 1.00000
  Cu1 Cu 0.75720 0.99987 0.49908 1.00000
  Cu2 Cu 0.24280 0.99987 0.99908 1.00000
  Rh1 Rh 0.75552 0.49942 0.00011 1.00000
  Rh2 Rh 0.24448 0.49942 0.50011 1.00000
  O1 O 0.78766 0.12508 0.24941 1.00000
  O2 O 0.93620 0.75461 0.05815 1.00000
  O3 O 0.94092 0.38203 0.44080 1.00000
  O4 O 0.05908 0.38203 0.94080 1.00000
  O5 O 0.06380 0.75461 0.55815 1.00000
  O6 O 0.21234 0.12508 0.74941 1.00000
  O7 O 0.29399 0.85433 0.25037 1.00000
  O8 O 0.44821 0.25660 0.44461 1.00000
  O9 O 0.46072 0.63395 0.05978 1.00000
  O10 O 0.53928 0.63395 0.55978 1.00000
  O11 O 0.55179 0.25660 0.94461 1.00000
  O12 O 0.70601 0.85433 0.75037 1.00000
Get direct link