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CaNdSbO

Alexandria ALEX

Alex-ID: agm005209130 · Space group: P4/nmm (#129)

Basic Information

Formula
CaNdSbO
Alex-ID
agm005209130
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
195.79
ų
Cell a
4.6993
Å
Cell b
4.6993
Å
Cell c
8.8661
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNdSbO
Ca
2.00 · 25.0%
Nd
2.00 · 25.0%
Sb
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0871
eV/atom
Formation energy
-2.1613
eV/atom
Corrected total energy
-49.0008
eV
Raw total energy
-47.5962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1438_spg59

Decomposition

CaO NdSb

Computed at

2022-07-10 15:50:04.844521

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: agm005209130).

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 agm005209130
data_agm005209130
_cell_length_a     4.69927
_cell_length_b     4.69927
_cell_length_c     8.86613
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.79178
_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 0.50000 0.00000 0.84075 1.00000
  Ca2 Ca 0.00000 0.50000 0.15925 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.00000 0.50000 0.79369 1.00000
  Sb2 Sb 0.50000 0.00000 0.20631 1.00000
  O1 O 0.00000 0.50000 0.42066 1.00000
  O2 O 0.50000 0.00000 0.57934 1.00000
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