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SrCa3Nd2(SbO6)2

Alexandria ALEX

Alex-ID: agm010806507 · Space group: P1 (#1)

Basic Information

Formula
SrCa3Nd2(SbO6)2
Alex-ID
agm010806507
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
287.60
ų
Cell a
5.7666
Å
Cell b
5.9916
Å
Cell c
8.3237
Å
α angle
90.02
°
β angle
89.78
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCa3Nd2(SbO6)2
Sr
1.00 · 5.0%
Ca
3.00 · 15.0%
Nd
2.00 · 10.0%
Sb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
-3.0319
eV/atom
Corrected total energy
-145.6224
eV
Raw total energy
-137.1950
eV

Electronic Structure

Indirect band gap
3.4787
eV
Direct band gap
3.7480
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Ca2NdSbO6 SrCaNdSbO6

Computed at

2024-05-27 19:15:25.287427

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: agm010806507).

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 agm010806507
data_agm010806507
_cell_length_a     5.76663
_cell_length_b     5.99165
_cell_length_c     8.32374
_cell_angle_alpha  90.01915
_cell_angle_beta   89.77870
_cell_angle_gamma  89.99215
_cell_volume       287.59630
_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 0.98653 0.45337 0.25059 1.00000
  Ca1 Ca 0.51694 0.95086 0.24373 1.00000
  Ca2 Ca 0.01281 0.55427 0.74204 1.00000
  Ca3 Ca 0.48722 0.04730 0.75115 1.00000
  Nd1 Nd 0.49829 0.50156 0.99577 1.00000
  Nd2 Nd 0.00192 0.00164 0.50095 1.00000
  Sb1 Sb 0.50278 0.49873 0.50340 1.00000
  Sb2 Sb 0.99700 0.00201 0.99711 1.00000
  O1 O 0.21621 0.32137 0.55575 1.00000
  O2 O 0.71411 0.18283 0.05581 1.00000
  O3 O 0.78834 0.68007 0.46082 1.00000
  O4 O 0.27870 0.81964 0.94040 1.00000
  O5 O 0.32477 0.77661 0.57277 1.00000
  O6 O 0.81415 0.72994 0.06428 1.00000
  O7 O 0.66845 0.21274 0.43449 1.00000
  O8 O 0.16722 0.28505 0.93185 1.00000
  O9 O 0.40643 0.55749 0.27310 1.00000
  O10 O 0.88002 0.94683 0.77086 1.00000
  O11 O 0.61943 0.43740 0.72922 1.00000
  O12 O 0.11867 0.04027 0.22593 1.00000
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