Navigation

HEAS Data Platform · Materials Science Database

NaY3Mn2(SbO7)2

Alexandria ALEX

Alex-ID: agm010732027 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
NaY3Mn2(SbO7)2
Alex-ID
agm010732027
Elements
5
Sites
22
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.95
ų
Cell a
7.2105
Å
Cell b
7.2105
Å
Cell c
7.1863
Å
α angle
60.45
°
β angle
119.55
°
γ angle
119.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaY3Mn2(SbO7)2
Na
1.00 · 4.5%
Y
3.00 · 13.6%
Mn
2.00 · 9.1%
Sb
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-2.6800
eV/atom
Corrected total energy
-175.6664
eV
Raw total energy
-162.4727
eV

Electronic Structure

Indirect band gap
0.9788
eV
Direct band gap
0.9806
eV
DOS at Fermi level
-0.0381
Total magnetisation
5.9459
μB

Additional Information

Prototype ID

AB2C2D3E14_8_spg12

Decomposition

Y2Mn2O7 NaSbO3 YSbO4

Computed at

2025-02-27 17:14:51

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: agm010732027).

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 agm010732027
data_agm010732027
_cell_length_a     7.21046
_cell_length_b     7.21046
_cell_length_c     7.18634
_cell_angle_alpha  60.45071
_cell_angle_beta   119.54929
_cell_angle_gamma  119.00261
_cell_volume       267.95117
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
  Y3 Y 0.50000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.50000 0.00000 0.50000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  O1 O 0.57335 0.42665 0.82179 1.00000
  O2 O 0.16722 0.83278 0.42342 1.00000
  O3 O 0.57616 0.82224 0.41878 1.00000
  O4 O 0.17848 0.43679 0.82915 1.00000
  O5 O 0.56321 0.82152 0.82915 1.00000
  O6 O 0.17776 0.42384 0.41878 1.00000
  O7 O 0.42665 0.57335 0.17821 1.00000
  O8 O 0.83278 0.16722 0.57658 1.00000
  O9 O 0.42384 0.17776 0.58122 1.00000
  O10 O 0.82152 0.56321 0.17085 1.00000
  O11 O 0.43679 0.17848 0.17085 1.00000
  O12 O 0.82224 0.57616 0.58122 1.00000
  O13 O 0.86810 0.13190 0.13051 1.00000
  O14 O 0.13190 0.86810 0.86949 1.00000
Get direct link