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NaSrTb3MnO8

Alexandria ALEX

Alex-ID: agm010993498 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
NaSrTb3MnO8
Alex-ID
agm010993498
Elements
5
Sites
28
Space group
P-1 (#2)
Crystal system
triclinic
Volume
394.34
ų
Cell a
6.0493
Å
Cell b
6.5326
Å
Cell c
10.9332
Å
α angle
89.25
°
β angle
89.66
°
γ angle
65.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSrTb3MnO8
Na
2.00 · 7.1%
Sr
2.00 · 7.1%
Tb
6.00 · 21.4%
Mn
2.00 · 7.1%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0804
eV/atom
Formation energy
-3.1393
eV/atom
Corrected total energy
-219.3820
eV
Raw total energy
-204.7837
eV

Electronic Structure

Indirect band gap
1.8713
eV
Direct band gap
1.9165
eV
DOS at Fermi level
0.0000
Total magnetisation
5.8425
μB

Additional Information

Prototype ID

ABCD3E8_6_spg63

Decomposition

Na2MnO3 NaTbO2 Sr7Mn4O15 Tb2O3

Computed at

2024-06-24 11:36:40.743881

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: agm010993498).

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 agm010993498
data_agm010993498
_cell_length_a     6.04934
_cell_length_b     6.53256
_cell_length_c     10.93319
_cell_angle_alpha  89.24727
_cell_angle_beta   89.66455
_cell_angle_gamma  65.89204
_cell_volume       394.33512
_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 0.50000 1.00000
  Na2 Na 0.50000 0.50000 0.00000 1.00000
  Sr1 Sr 0.69399 0.20936 0.74536 1.00000
  Sr2 Sr 0.30601 0.79064 0.25464 1.00000
  Tb1 Tb 0.29690 0.79364 0.74766 1.00000
  Tb2 Tb 0.70310 0.20636 0.25234 1.00000
  Tb3 Tb 0.77867 0.77799 0.49883 1.00000
  Tb4 Tb 0.22133 0.22201 0.50117 1.00000
  Tb5 Tb 0.78439 0.77606 0.00054 1.00000
  Tb6 Tb 0.21561 0.22394 0.99946 1.00000
  Mn1 Mn 0.00204 0.50298 0.75386 1.00000
  Mn2 Mn 0.99796 0.49702 0.24614 1.00000
  O1 O 0.91882 0.81362 0.80935 1.00000
  O2 O 0.08118 0.18638 0.19065 1.00000
  O3 O 0.11996 0.17382 0.69882 1.00000
  O4 O 0.88004 0.82618 0.30118 1.00000
  O5 O 0.62123 0.13203 0.53663 1.00000
  O6 O 0.37877 0.86797 0.46337 1.00000
  O7 O 0.60755 0.12756 0.06914 1.00000
  O8 O 0.39245 0.87244 0.93086 1.00000
  O9 O 0.68407 0.59470 0.67068 1.00000
  O10 O 0.86210 0.42223 0.39225 1.00000
  O11 O 0.13790 0.57777 0.60775 1.00000
  O12 O 0.31593 0.40530 0.32932 1.00000
  O13 O 0.69549 0.56612 0.16130 1.00000
  O14 O 0.13258 0.56969 0.10139 1.00000
  O15 O 0.86742 0.43031 0.89861 1.00000
  O16 O 0.30451 0.43388 0.83870 1.00000
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