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NaCaTiFe(GeO3)4

Alexandria ALEX

Alex-ID: agm010511366 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
NaCaTiFe(GeO3)4
Alex-ID
agm010511366
Elements
6
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
249.76
ų
Cell a
6.8568
Å
Cell b
6.8568
Å
Cell c
5.5565
Å
α angle
78.44
°
β angle
78.44
°
γ angle
82.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCaTiFe(GeO3)4
Na
1.00 · 5.0%
Ca
1.00 · 5.0%
Ti
1.00 · 5.0%
Fe
1.00 · 5.0%
Ge
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-2.4015
eV/atom
Corrected total energy
-145.6765
eV
Raw total energy
-134.5160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1555
eV
DOS at Fermi level
3.6907
Total magnetisation
4.9429
μB

Additional Information

Prototype ID

ABCDE4F12_1_spg5

Decomposition

CaTiGeO5 Fe2GeO4 Na4Ge9O20 Ge

Computed at

2024-04-23 00:42:31.416096

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: agm010511366).

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 agm010511366
data_agm010511366
_cell_length_a     6.85684
_cell_length_b     6.85684
_cell_length_c     5.55648
_cell_angle_alpha  78.44448
_cell_angle_beta   78.44448
_cell_angle_gamma  82.76075
_cell_volume       249.75646
_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 0.30325 0.69675 0.00000 1.00000
  Ca1 Ca 0.69277 0.30723 0.50000 1.00000
  Ti1 Ti 0.09735 0.90265 0.50000 1.00000
  Fe1 Fe 0.90702 0.09298 0.00000 1.00000
  Ge1 Ge 0.81018 0.61692 0.97374 1.00000
  Ge2 Ge 0.38308 0.18982 0.02626 1.00000
  Ge3 Ge 0.19106 0.38412 0.51977 1.00000
  Ge4 Ge 0.61588 0.80894 0.48023 1.00000
  O1 O 0.66895 0.60753 0.73326 1.00000
  O2 O 0.39247 0.33105 0.26674 1.00000
  O3 O 0.33389 0.38029 0.75964 1.00000
  O4 O 0.61971 0.66611 0.24036 1.00000
  O5 O 0.90010 0.37546 0.09140 1.00000
  O6 O 0.62454 0.09990 0.90860 1.00000
  O7 O 0.10208 0.63343 0.42199 1.00000
  O8 O 0.36657 0.89792 0.57801 1.00000
  O9 O 0.97667 0.80614 0.86700 1.00000
  O10 O 0.19386 0.02333 0.13300 1.00000
  O11 O 0.02037 0.19979 0.59776 1.00000
  O12 O 0.80021 0.97963 0.40224 1.00000
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