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NaSrCeMn(GeO3)4

Alexandria ALEX

Alex-ID: agm010448285 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
NaSrCeMn(GeO3)4
Alex-ID
agm010448285
Elements
6
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
285.01
ų
Cell a
7.2249
Å
Cell b
7.2249
Å
Cell c
5.6492
Å
α angle
79.67
°
β angle
79.67
°
γ angle
85.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSrCeMn(GeO3)4
Na
1.00 · 5.0%
Sr
1.00 · 5.0%
Ce
1.00 · 5.0%
Mn
1.00 · 5.0%
Ge
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-2.5061
eV/atom
Corrected total energy
-146.2013
eV
Raw total energy
-136.0929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0496
eV
DOS at Fermi level
4.0808
Total magnetisation
5.8352
μB

Additional Information

Prototype ID

ABCDE4F12_1_spg5

Decomposition

SrMn(GeO3)2 Na4Ge9O20 CeO2 Na2GeO3 Ge

Computed at

2024-05-15 00:27:15.317733

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: agm010448285).

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 agm010448285
data_agm010448285
_cell_length_a     7.22485
_cell_length_b     7.22485
_cell_length_c     5.64917
_cell_angle_alpha  79.67075
_cell_angle_beta   79.67075
_cell_angle_gamma  85.26688
_cell_volume       285.01120
_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 0.31409 0.68591 0.50000 1.00000
  Sr1 Sr 0.68445 0.31555 0.00000 1.00000
  Ce1 Ce 0.10190 0.89810 0.00000 1.00000
  Mn1 Mn 0.89361 0.10639 0.50000 1.00000
  Ge1 Ge 0.80448 0.61992 0.48353 1.00000
  Ge2 Ge 0.38008 0.19552 0.51647 1.00000
  Ge3 Ge 0.19546 0.37551 0.02253 1.00000
  Ge4 Ge 0.62449 0.80454 0.97747 1.00000
  O1 O 0.68935 0.61924 0.21992 1.00000
  O2 O 0.38076 0.31065 0.78008 1.00000
  O3 O 0.33210 0.38198 0.26222 1.00000
  O4 O 0.61802 0.66790 0.73778 1.00000
  O5 O 0.87977 0.38843 0.58140 1.00000
  O6 O 0.61157 0.12023 0.41860 1.00000
  O7 O 0.11982 0.60339 0.91140 1.00000
  O8 O 0.39661 0.88018 0.08860 1.00000
  O9 O 0.96347 0.80160 0.40856 1.00000
  O10 O 0.19840 0.03653 0.59144 1.00000
  O11 O 0.02020 0.20861 0.11371 1.00000
  O12 O 0.79139 0.97980 0.88629 1.00000
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