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CaErMgRhO6

Alexandria ALEX

Alex-ID: agm011189261 · Space group: Pc (#7)

Basic Information

Formula
CaErMgRhO6
Alex-ID
agm011189261
Elements
5
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
233.06
ų
Cell a
5.6485
Å
Cell b
5.3567
Å
Cell c
9.3856
Å
α angle
55.15
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaErMgRhO6
Ca
2.00 · 10.0%
Er
2.00 · 10.0%
Mg
2.00 · 10.0%
Rh
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-2.6943
eV/atom
Corrected total energy
-144.4062
eV
Raw total energy
-135.9788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0510
eV
DOS at Fermi level
9.1257
Total magnetisation
4.0376
μB

Additional Information

Prototype ID

ABCDE6_48_spg7

Decomposition

ErO2 MgO CaRhO3

Computed at

2024-04-10 04:43:38.677236

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: agm011189261).

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 agm011189261
data_agm011189261
_cell_length_a     5.64854
_cell_length_b     5.35669
_cell_length_c     9.38557
_cell_angle_alpha  55.15135
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.05513
_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 0.31143 0.73421 0.75111 1.00000
  Ca2 Ca 0.68857 0.73421 0.25111 1.00000
  Er1 Er 0.17654 0.27530 0.24702 1.00000
  Er2 Er 0.82346 0.27530 0.74702 1.00000
  Mg1 Mg 0.74291 0.50207 0.99943 1.00000
  Mg2 Mg 0.25709 0.50207 0.49943 1.00000
  Rh1 Rh 0.74698 0.00015 0.50026 1.00000
  Rh2 Rh 0.25302 0.00015 0.00026 1.00000
  O1 O 0.44688 0.23920 0.43869 1.00000
  O2 O 0.55312 0.23920 0.93869 1.00000
  O3 O 0.03568 0.74453 0.55862 1.00000
  O4 O 0.96432 0.74453 0.05862 1.00000
  O5 O 0.56463 0.63492 0.55740 1.00000
  O6 O 0.43537 0.63492 0.05740 1.00000
  O7 O 0.95207 0.34559 0.44790 1.00000
  O8 O 0.04793 0.34559 0.94790 1.00000
  O9 O 0.71416 0.87741 0.74498 1.00000
  O10 O 0.28584 0.87741 0.24498 1.00000
  O11 O 0.79194 0.14662 0.25459 1.00000
  O12 O 0.20806 0.14662 0.75459 1.00000
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