Ba2Ca4Er3(SbO6)3

Alexandria ALEX

Alex-ID: agm010148860 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ba2Ca4Er3(SbO6)3

Alex-ID

agm010148860

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

424.07

Å³

Cell a

5.8185

Cell b

5.8762

Cell c

13.0463

α angle

103.10

β angle

102.34

γ angle

89.46

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba2Ca4Er3(SbO6)3

2.00 · 6.7%

4.00 · 13.3%

3.00 · 10.0%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.0438

eV/atom

Formation energy

-3.0872

eV/atom

Corrected total energy

-219.7743

Raw total energy

-207.1331

Electronic Structure

Indirect band gap

3.4604

Direct band gap

3.5074

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C3D4E18_2_spg1

Decomposition

Ca2ErSbO6 Ba2ErSbO6

Computed at

2025-02-27 20:00:16

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: agm010148860).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010148860
data_agm010148860
_cell_length_a     5.81852
_cell_length_b     5.87623
_cell_length_c     13.04633
_cell_angle_alpha  103.09955
_cell_angle_beta   102.33906
_cell_angle_gamma  89.46317
_cell_volume       424.06501
_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
  Ba1 Ba 0.91584 0.41297 0.33202 1.00000
  Ba2 Ba 0.57970 0.08695 0.66470 1.00000
  Ca1 Ca 0.74076 0.23381 0.00730 1.00000
  Ca2 Ca 0.42320 0.91734 0.34311 1.00000
  Ca3 Ca 0.08833 0.59417 0.68756 1.00000
  Ca4 Ca 0.27099 0.77871 0.99873 1.00000
  Er1 Er 0.16058 0.17234 0.83790 1.00000
  Er2 Er 0.84217 0.82827 0.16357 1.00000
  Er3 Er 0.49756 0.50124 0.50044 1.00000
  Sb1 Sb 0.99963 0.99707 0.49956 1.00000
  Sb2 Sb 0.66211 0.66646 0.83769 1.00000
  Sb3 Sb 0.33797 0.33509 0.16198 1.00000
  O1 O 0.95503 0.85382 0.84247 1.00000
  O2 O 0.62800 0.51132 0.15383 1.00000
  O3 O 0.27407 0.19197 0.49067 1.00000
  O4 O 0.04949 0.14463 0.65901 1.00000
  O5 O 0.68155 0.81033 0.99335 1.00000
  O6 O 0.38222 0.48468 0.32084 1.00000
  O7 O 0.71594 0.79305 0.48883 1.00000
  O8 O 0.36677 0.48035 0.83240 1.00000
  O9 O 0.04441 0.14151 0.15100 1.00000
  O10 O 0.65174 0.55818 0.67739 1.00000
  O11 O 0.32445 0.18709 0.00640 1.00000
  O12 O 0.98550 0.88031 0.33927 1.00000
  O13 O 0.13668 0.60004 0.12509 1.00000
  O14 O 0.76060 0.23652 0.47177 1.00000
  O15 O 0.43411 0.91516 0.80632 1.00000
  O16 O 0.85258 0.39080 0.86868 1.00000
  O17 O 0.53578 0.06319 0.20104 1.00000
  O18 O 0.20222 0.73262 0.53706 1.00000

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