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CaErScSbO7

Alexandria ALEX

Alex-ID: agm011278751 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
CaErScSbO7
Alex-ID
agm011278751
Elements
5
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
286.55
ų
Cell a
7.4270
Å
Cell b
7.4270
Å
Cell c
7.4270
Å
α angle
121.57
°
β angle
119.80
°
γ angle
88.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaErScSbO7
Ca
2.00 · 9.1%
Er
2.00 · 9.1%
Sc
2.00 · 9.1%
Sb
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0864
eV/atom
Formation energy
-3.0715
eV/atom
Corrected total energy
-171.0256
eV
Raw total energy
-161.1935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
16.2323
Total magnetisation
1.9691
μB

Additional Information

Prototype ID

ABCDE7_8_spg74

Decomposition

CaO8 Er3SbO7 Ca2Sb2O7 Ca2ScSbO6 Sc2O3

Computed at

2024-05-05 03:42:51.013960

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: agm011278751).

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 agm011278751
data_agm011278751
_cell_length_a     7.42697
_cell_length_b     7.42697
_cell_length_c     7.42697
_cell_angle_alpha  121.56656
_cell_angle_beta   119.79517
_cell_angle_gamma  88.83169
_cell_volume       286.54786
_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 0.00000 0.50000 0.00000 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  O1 O 0.13348 0.88348 0.25000 1.00000
  O2 O 0.86652 0.11652 0.75000 1.00000
  O3 O 0.17612 0.42612 0.75000 1.00000
  O4 O 0.59884 0.84884 0.75000 1.00000
  O5 O 0.16174 0.41780 0.33592 1.00000
  O6 O 0.58188 0.82582 0.16408 1.00000
  O7 O 0.16174 0.82582 0.74394 1.00000
  O8 O 0.58188 0.41780 0.75606 1.00000
  O9 O 0.82388 0.57388 0.25000 1.00000
  O10 O 0.40116 0.15116 0.25000 1.00000
  O11 O 0.83826 0.58220 0.66408 1.00000
  O12 O 0.41812 0.17418 0.83592 1.00000
  O13 O 0.83826 0.17418 0.25606 1.00000
  O14 O 0.41812 0.58220 0.24394 1.00000
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