NaCa3Tb3(Ge3O10)2

Alexandria ALEX

Alex-ID: agm010969460 · Space group: Ama2 (#40)

Alexandria Database API

Basic Information

Formula

NaCa3Tb3(Ge3O10)2

Alex-ID

agm010969460

Elements

Sites

Space group

Ama2 (#40)

Crystal system

orthorhombic

Volume

986.53

Å³

Cell a

12.4421

Cell b

12.4421

Cell c

14.7636

α angle

90.00

β angle

90.00

γ angle

154.43

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaCa3Tb3(Ge3O10)2

2.00 · 3.0%

6.00 · 9.1%

12.00 · 18.2%

40.00 · 60.6%

Energy & Stability

Energy above hull

0.0429

eV/atom

Formation energy

-2.8375

eV/atom

Corrected total energy

-483.4581

Raw total energy

-455.3665

Electronic Structure

Indirect band gap

3.3471

Direct band gap

3.3539

DOS at Fermi level

0.0000

Total magnetisation

-0.0004

μB

Additional Information

Prototype ID

AB3C3D6E20_0_spg40

Decomposition

CaGeO3 Tb2Ge2O7 NaTbGeO4

Computed at

2024-11-16 12:02:59.296714

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: agm010969460).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010969460
data_agm010969460
_cell_length_a     12.44213
_cell_length_b     12.44213
_cell_length_c     14.76357
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  154.42790
_cell_volume       986.52789
_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 0.46649 0.72137 0.75000 1.00000
  Na2 Na 0.72137 0.46649 0.25000 1.00000
  Ca1 Ca 0.95664 0.13046 0.25000 1.00000
  Ca2 Ca 0.13046 0.95664 0.75000 1.00000
  Ca3 Ca 0.25108 0.78270 0.87751 1.00000
  Ca4 Ca 0.78270 0.25108 0.12249 1.00000
  Ca5 Ca 0.25108 0.78270 0.62249 1.00000
  Ca6 Ca 0.78270 0.25108 0.37751 1.00000
  Tb1 Tb 0.41727 0.63598 0.04091 1.00000
  Tb2 Tb 0.63598 0.41727 0.95909 1.00000
  Tb3 Tb 0.41727 0.63598 0.45909 1.00000
  Tb4 Tb 0.63598 0.41727 0.54091 1.00000
  Tb5 Tb 0.03598 0.03598 0.00000 1.00000
  Tb6 Tb 0.03598 0.03598 0.50000 1.00000
  Ge1 Ge 0.31108 0.65722 0.25000 1.00000
  Ge2 Ge 0.65722 0.31108 0.75000 1.00000
  Ge3 Ge 0.91225 0.21902 0.94931 1.00000
  Ge4 Ge 0.21902 0.91225 0.05069 1.00000
  Ge5 Ge 0.91225 0.21902 0.55069 1.00000
  Ge6 Ge 0.21902 0.91225 0.44931 1.00000
  Ge7 Ge 0.57750 0.58433 0.85936 1.00000
  Ge8 Ge 0.58433 0.57750 0.14064 1.00000
  Ge9 Ge 0.57750 0.58433 0.64064 1.00000
  Ge10 Ge 0.58433 0.57750 0.35936 1.00000
  Ge11 Ge 0.85385 0.24805 0.75000 1.00000
  Ge12 Ge 0.24805 0.85385 0.25000 1.00000
  O1 O 0.10329 0.27730 0.95934 1.00000
  O2 O 0.27730 0.10329 0.04066 1.00000
  O3 O 0.10329 0.27730 0.54066 1.00000
  O4 O 0.27730 0.10329 0.45934 1.00000
  O5 O 0.12182 0.51555 0.96483 1.00000
  O6 O 0.51555 0.12182 0.03517 1.00000
  O7 O 0.12182 0.51555 0.53517 1.00000
  O8 O 0.51555 0.12182 0.46483 1.00000
  O9 O 0.53786 0.61015 0.75000 1.00000
  O10 O 0.61015 0.53786 0.25000 1.00000
  O11 O 0.75372 0.07561 0.84142 1.00000
  O12 O 0.07561 0.75372 0.15858 1.00000
  O13 O 0.75372 0.07561 0.65858 1.00000
  O14 O 0.07561 0.75372 0.34142 1.00000
  O15 O 0.11487 0.60114 0.25000 1.00000
  O16 O 0.60114 0.11487 0.75000 1.00000
  O17 O 0.32999 0.27485 0.88683 1.00000
  O18 O 0.27485 0.32999 0.11317 1.00000
  O19 O 0.32999 0.27485 0.61317 1.00000
  O20 O 0.27485 0.32999 0.38683 1.00000
  O21 O 0.66997 0.00859 0.02934 1.00000
  O22 O 0.00859 0.66997 0.97066 1.00000
  O23 O 0.66997 0.00859 0.47066 1.00000
  O24 O 0.00859 0.66997 0.52934 1.00000
  O25 O 0.17193 0.46644 0.15708 1.00000
  O26 O 0.46644 0.17193 0.84292 1.00000
  O27 O 0.17193 0.46644 0.34292 1.00000
  O28 O 0.46644 0.17193 0.65708 1.00000
  O29 O 0.73103 0.83852 0.13426 1.00000
  O30 O 0.83852 0.73103 0.86574 1.00000
  O31 O 0.73103 0.83852 0.36574 1.00000
  O32 O 0.83852 0.73103 0.63426 1.00000
  O33 O 0.62795 0.97585 0.25000 1.00000
  O34 O 0.97585 0.62795 0.75000 1.00000
  O35 O 0.65013 0.75205 0.93694 1.00000
  O36 O 0.75205 0.65013 0.06306 1.00000
  O37 O 0.65013 0.75205 0.56306 1.00000
  O38 O 0.75205 0.65013 0.43694 1.00000
  O39 O 0.15300 0.56826 0.75000 1.00000
  O40 O 0.56826 0.15300 0.25000 1.00000

Get direct link