Sr2Ca4Er3(SbO6)3

Alexandria ALEX

Alex-ID: agm010154863 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Sr2Ca4Er3(SbO6)3

Alex-ID

agm010154863

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

413.40

Å³

Cell a

5.7624

Cell b

5.8258

Cell c

12.9309

α angle

102.83

β angle

102.00

γ angle

90.29

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr2Ca4Er3(SbO6)3

2.00 · 6.7%

4.00 · 13.3%

3.00 · 10.0%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.0238

eV/atom

Formation energy

-3.1139

eV/atom

Corrected total energy

-220.1077

Raw total energy

-207.4665

Electronic Structure

Indirect band gap

3.5908

Direct band gap

3.7332

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C3D4E18_2_spg1

Decomposition

Ca2ErSbO6 Sr2ErSbO6

Computed at

2024-12-11 09:07:34

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: agm010154863).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010154863
data_agm010154863
_cell_length_a     5.76237
_cell_length_b     5.82580
_cell_length_c     12.93087
_cell_angle_alpha  102.83113
_cell_angle_beta   102.00306
_cell_angle_gamma  90.28798
_cell_volume       413.40332
_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
  Sr1 Sr 0.08342 0.09085 0.67117 1.00000
  Sr2 Sr 0.41700 0.42867 0.33786 1.00000
  Ca1 Ca 0.26072 0.22654 0.99356 1.00000
  Ca2 Ca 0.58453 0.56931 0.65794 1.00000
  Ca3 Ca 0.92421 0.89758 0.32222 1.00000
  Ca4 Ca 0.73696 0.77431 0.00717 1.00000
  Er1 Er 0.83665 0.33210 0.16448 1.00000
  Er2 Er 0.16130 0.66569 0.83478 1.00000
  Er3 Er 0.50210 0.00144 0.50013 1.00000
  Sb1 Sb 0.00002 0.49910 0.50011 1.00000
  Sb2 Sb 0.33629 0.83052 0.16467 1.00000
  Sb3 Sb 0.66369 0.17059 0.83539 1.00000
  O1 O 0.03515 0.00481 0.16138 1.00000
  O2 O 0.36534 0.34741 0.83887 1.00000
  O3 O 0.70809 0.68483 0.50413 1.00000
  O4 O 0.96467 0.48490 0.34063 1.00000
  O5 O 0.31657 0.81582 0.00703 1.00000
  O6 O 0.63339 0.16171 0.67680 1.00000
  O7 O 0.29676 0.32023 0.50701 1.00000
  O8 O 0.63847 0.65691 0.16898 1.00000
  O9 O 0.96291 0.99408 0.84138 1.00000
  O10 O 0.35166 0.86429 0.32436 1.00000
  O11 O 0.68029 0.17754 0.99239 1.00000
  O12 O 0.01580 0.52771 0.65966 1.00000
  O13 O 0.85891 0.47948 0.87365 1.00000
  O14 O 0.21021 0.79288 0.52974 1.00000
  O15 O 0.54012 0.12991 0.19612 1.00000
  O16 O 0.14787 0.51898 0.13198 1.00000
  O17 O 0.46312 0.86113 0.79424 1.00000
  O18 O 0.80379 0.19066 0.46217 1.00000

Get direct link