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Na2AcGeO4

Alexandria ALEX

Alex-ID: agm004763009 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Na2AcGeO4
Alex-ID
agm004763009
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
241.93
ų
Cell a
3.7854
Å
Cell b
6.1410
Å
Cell c
10.9396
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2AcGeO4
Na
4.00 · 25.0%
Ac
2.00 · 12.5%
Ge
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3332
eV/atom
Formation energy
-2.2133
eV/atom
Corrected total energy
-97.8068
eV
Raw total energy
-92.1884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8103
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_403_spg63

Decomposition

Na4GeO4 Na2GeO3 Ac2O3 Ge

Computed at

2022-07-18 23:03:20.590335

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: agm004763009).

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 agm004763009
data_agm004763009
_cell_length_a     3.78544
_cell_length_b     6.14103
_cell_length_c     10.93963
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.95130
_cell_volume       241.92791
_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 0.38196 0.76392 0.53825 1.00000
  Na2 Na 0.61804 0.23608 0.03825 1.00000
  Na3 Na 0.61804 0.23608 0.46175 1.00000
  Na4 Na 0.38196 0.76392 0.96175 1.00000
  Ac1 Ac 0.08362 0.16723 0.75000 1.00000
  Ac2 Ac 0.91638 0.83277 0.25000 1.00000
  Ge1 Ge 0.81513 0.63026 0.75000 1.00000
  Ge2 Ge 0.18487 0.36974 0.25000 1.00000
  O1 O 0.29693 0.59387 0.13612 1.00000
  O2 O 0.70307 0.40613 0.63612 1.00000
  O3 O 0.70307 0.40613 0.86388 1.00000
  O4 O 0.29693 0.59387 0.36388 1.00000
  O5 O 0.00000 0.00000 0.50000 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.38162 0.76324 0.75000 1.00000
  O8 O 0.61838 0.23676 0.25000 1.00000
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