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Er(CO3)2

Alexandria ALEX

Alex-ID: agm005686917 · Space group: C2/c (#15)

Basic Information

Formula
Er(CO3)2
Alex-ID
agm005686917
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
201.25
ų
Cell a
6.4528
Å
Cell b
6.2818
Å
Cell c
6.2818
Å
α angle
72.71
°
β angle
63.14
°
γ angle
63.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(CO3)2
Er
2.00 · 11.1%
C
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-2.3200
eV/atom
Corrected total energy
-147.2806
eV
Raw total energy
-138.8531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.5987
Total magnetisation
2.0363
μB

Additional Information

Prototype ID

AB2C6_773_spg15

Decomposition

CO2 ErO2

Computed at

2023-07-06 14:54:45.926387

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: agm005686917).

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 agm005686917
data_agm005686917
_cell_length_a     6.45276
_cell_length_b     6.28184
_cell_length_c     6.28184
_cell_angle_alpha  72.70868
_cell_angle_beta   63.13572
_cell_angle_gamma  63.13573
_cell_volume       201.25073
_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
  Er1 Er 0.25000 0.18671 0.81329 1.00000
  Er2 Er 0.75000 0.81329 0.18671 1.00000
  C1 C 0.36800 0.66488 0.77370 1.00000
  C2 C 0.13200 0.22630 0.33512 1.00000
  C3 C 0.63200 0.33512 0.22630 1.00000
  C4 C 0.86800 0.77370 0.66488 1.00000
  O1 O 0.49572 0.76363 0.57895 1.00000
  O2 O 0.00428 0.42105 0.23637 1.00000
  O3 O 0.50428 0.23637 0.42105 1.00000
  O4 O 0.99572 0.57895 0.76363 1.00000
  O5 O 0.92876 0.80946 0.43803 1.00000
  O6 O 0.57124 0.56197 0.19054 1.00000
  O7 O 0.07124 0.19054 0.56197 1.00000
  O8 O 0.42876 0.43803 0.80946 1.00000
  O9 O 0.18419 0.80606 0.93058 1.00000
  O10 O 0.31581 0.06942 0.19394 1.00000
  O11 O 0.81581 0.19394 0.06942 1.00000
  O12 O 0.68419 0.93058 0.80606 1.00000
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