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Na2ErFe(GeO3)4

Alexandria ALEX

Alex-ID: agm011363937 · Space group: C2 (#5)

Basic Information

Formula
Na2ErFe(GeO3)4
Alex-ID
agm011363937
Elements
5
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
260.48
ų
Cell a
6.9653
Å
Cell b
6.9653
Å
Cell c
5.6627
Å
α angle
77.09
°
β angle
102.91
°
γ angle
96.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2ErFe(GeO3)4
Na
2.00 · 10.0%
Er
1.00 · 5.0%
Fe
1.00 · 5.0%
Ge
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-2.3754
eV/atom
Corrected total energy
-141.1392
eV
Raw total energy
-129.9787
eV

Electronic Structure

Indirect band gap
2.8532
eV
Direct band gap
2.8908
eV
DOS at Fermi level
0.0000
Total magnetisation
4.8990
μB

Additional Information

Prototype ID

ABC2D4E12_5_spg5

Decomposition

NaEr(GeO3)2 NaFe(GeO3)2

Computed at

2024-12-28 10:12:03

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: agm011363937).

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 agm011363937
data_agm011363937
_cell_length_a     6.96534
_cell_length_b     6.96534
_cell_length_c     5.66270
_cell_angle_alpha  77.09194
_cell_angle_beta   102.90806
_cell_angle_gamma  96.36685
_cell_volume       260.48355
_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 0.69643 0.69643 0.00000 1.00000
  Na2 Na 0.30713 0.30713 0.50000 1.00000
  Er1 Er 0.09775 0.09775 0.00000 1.00000
  Fe1 Fe 0.89383 0.89383 0.50000 1.00000
  Ge1 Ge 0.62406 0.19672 0.01753 1.00000
  Ge2 Ge 0.80233 0.38369 0.50612 1.00000
  Ge3 Ge 0.19672 0.62406 0.98247 1.00000
  Ge4 Ge 0.38369 0.80233 0.49388 1.00000
  O1 O 0.80571 0.02122 0.13367 1.00000
  O2 O 0.96548 0.19129 0.59344 1.00000
  O3 O 0.38791 0.09574 0.93410 1.00000
  O4 O 0.62466 0.35236 0.23062 1.00000
  O5 O 0.89606 0.62894 0.43077 1.00000
  O6 O 0.66088 0.36813 0.73862 1.00000
  O7 O 0.35236 0.62466 0.76938 1.00000
  O8 O 0.09574 0.38791 0.06590 1.00000
  O9 O 0.36813 0.66088 0.26138 1.00000
  O10 O 0.62894 0.89606 0.56923 1.00000
  O11 O 0.02122 0.80571 0.86633 1.00000
  O12 O 0.19129 0.96548 0.40656 1.00000
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