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Na3Zr(MnSe3)2

Alexandria ALEX

Alex-ID: agm034884860 · Space group: C2/m (#12)

Basic Information

Formula
Na3Zr(MnSe3)2
Alex-ID
agm034884860
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.84
ų
Cell a
9.2774
Å
Cell b
9.2774
Å
Cell c
8.2749
Å
α angle
73.86
°
β angle
106.14
°
γ angle
156.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Zr(MnSe3)2
Na
3.00 · 25.0%
Zr
1.00 · 8.3%
Mn
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-0.9343
eV/atom
Corrected total energy
-62.9992
eV
Raw total energy
-62.9992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
4.8032
Total magnetisation
9.0021
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

NaMn2Se3 Na2ZrSe3

Computed at

2024-12-11 02:20:59

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: agm034884860).

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 agm034884860
data_agm034884860
_cell_length_a     9.27741
_cell_length_b     9.27741
_cell_length_c     8.27494
_cell_angle_alpha  73.86253
_cell_angle_beta   106.13747
_cell_angle_gamma  156.17551
_cell_volume       275.84320
_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 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.17084 0.82916 0.33256 1.00000
  Na3 Na 0.82916 0.17084 0.66744 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.17364 0.82636 0.84196 1.00000
  Mn2 Mn 0.82636 0.17364 0.15804 1.00000
  Se1 Se 0.65830 0.34170 0.61488 1.00000
  Se2 Se 0.32936 0.67064 0.94845 1.00000
  Se3 Se 0.34170 0.65830 0.38512 1.00000
  Se4 Se 0.00023 0.99977 0.27198 1.00000
  Se5 Se 0.99977 0.00023 0.72802 1.00000
  Se6 Se 0.67064 0.32936 0.05155 1.00000
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