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CaTmScSbO7

Alexandria ALEX

Alex-ID: agm011305010 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
CaTmScSbO7
Alex-ID
agm011305010
Elements
5
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
285.17
ų
Cell a
7.4168
Å
Cell b
7.4168
Å
Cell c
7.4168
Å
α angle
121.64
°
β angle
119.81
°
γ angle
88.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTmScSbO7
Ca
2.00 · 9.1%
Tm
2.00 · 9.1%
Sc
2.00 · 9.1%
Sb
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0913
eV/atom
Formation energy
-3.0724
eV/atom
Corrected total energy
-170.8628
eV
Raw total energy
-161.0308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
16.0978
Total magnetisation
1.9664
μB

Additional Information

Prototype ID

ABCDE7_8_spg74

Decomposition

CaO8 Tm3SbO7 Ca2Sb2O7 Ca2ScSbO6 Sc2O3

Computed at

2024-04-10 08:27:45.645438

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: agm011305010).

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 agm011305010
data_agm011305010
_cell_length_a     7.41682
_cell_length_b     7.41682
_cell_length_c     7.41682
_cell_angle_alpha  121.64314
_cell_angle_beta   119.80567
_cell_angle_gamma  88.75733
_cell_volume       285.16946
_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
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Tm2 Tm 0.50000 0.50000 0.00000 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 0.00000 0.50000 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.86539 0.61539 0.25000 1.00000
  O2 O 0.13461 0.38461 0.75000 1.00000
  O3 O 0.82416 0.07416 0.75000 1.00000
  O4 O 0.40046 0.65046 0.75000 1.00000
  O5 O 0.83854 0.67356 0.75540 1.00000
  O6 O 0.41816 0.08314 0.74460 1.00000
  O7 O 0.83854 0.08314 0.16498 1.00000
  O8 O 0.41816 0.67356 0.33502 1.00000
  O9 O 0.17584 0.92584 0.25000 1.00000
  O10 O 0.59954 0.34954 0.25000 1.00000
  O11 O 0.16146 0.32644 0.24460 1.00000
  O12 O 0.58184 0.91686 0.25540 1.00000
  O13 O 0.16146 0.91686 0.83502 1.00000
  O14 O 0.58184 0.32644 0.66498 1.00000
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