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Na2TbMn(SiO3)4

Alexandria ALEX

Alex-ID: agm011324809 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Na2TbMn(SiO3)4
Alex-ID
agm011324809
Elements
5
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
242.89
ų
Cell a
6.8806
Å
Cell b
6.8806
Å
Cell c
5.4093
Å
α angle
76.93
°
β angle
76.93
°
γ angle
85.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2TbMn(SiO3)4
Na
2.00 · 10.0%
Tb
1.00 · 5.0%
Mn
1.00 · 5.0%
Si
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0330
eV/atom
Formation energy
-3.0339
eV/atom
Corrected total energy
-158.3088
eV
Raw total energy
-148.2005
eV

Electronic Structure

Indirect band gap
0.8733
eV
Direct band gap
1.0818
eV
DOS at Fermi level
-0.0592
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D4E12_48_spg5

Decomposition

Mn7SiO12 NaTb(SiO3)2 TbMn2O5 Na2Si2O5 SiO2

Computed at

2024-04-08 04:47:24

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: agm011324809).

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 agm011324809
data_agm011324809
_cell_length_a     6.88060
_cell_length_b     6.88060
_cell_length_c     5.40932
_cell_angle_alpha  76.92698
_cell_angle_beta   76.92698
_cell_angle_gamma  85.50408
_cell_volume       242.88910
_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 0.30283 0.69717 0.50000 1.00000
  Na2 Na 0.69045 0.30955 0.00000 1.00000
  Tb1 Tb 0.89634 0.10366 0.50000 1.00000
  Mn1 Mn 0.10757 0.89243 0.00000 1.00000
  Si1 Si 0.37369 0.20095 0.51783 1.00000
  Si2 Si 0.20174 0.38002 0.00146 1.00000
  Si3 Si 0.79905 0.62631 0.48217 1.00000
  Si4 Si 0.61998 0.79826 0.99854 1.00000
  O1 O 0.20404 0.02488 0.63567 1.00000
  O2 O 0.04094 0.20097 0.07717 1.00000
  O3 O 0.59639 0.11619 0.43588 1.00000
  O4 O 0.36365 0.34279 0.73218 1.00000
  O5 O 0.12022 0.60783 0.93405 1.00000
  O6 O 0.32099 0.34539 0.24683 1.00000
  O7 O 0.65721 0.63635 0.26782 1.00000
  O8 O 0.88381 0.40361 0.56412 1.00000
  O9 O 0.65461 0.67901 0.75317 1.00000
  O10 O 0.39217 0.87978 0.06595 1.00000
  O11 O 0.97512 0.79596 0.36433 1.00000
  O12 O 0.79903 0.95906 0.92283 1.00000
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