Na3ErSi2O7
Alexandria ALEXAlex-ID: agm020095756 · Space group: Pnma (#62)
Basic Information
Formula
Na3ErSi2O7
Alex-ID
agm020095756
Elements
4
Sites
52
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
714.30
ų
Cell a
5.4972
Å
Cell b
9.6355
Å
Cell c
13.4854
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na3ErSi2O7
Na
12.00 · 23.1%
Er
4.00 · 7.7%
Si
8.00 · 15.4%
O
28.00 · 53.8%
Energy & Stability
Energy above hull
0.0112
eV/atom
Formation energy
-3.0587
eV/atom
Corrected total energy
-375.3461
eV
Raw total energy
-355.6819
eV
Electronic Structure
Indirect band gap
3.6534
eV
Direct band gap
3.6534
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D7_9_spg62
Decomposition
NaErSiO4 Na2SiO3
Computed at
2024-10-01 16:00:24.513683
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: agm020095756).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm020095756
data_agm020095756
_cell_length_a 5.49720
_cell_length_b 9.63547
_cell_length_c 13.48540
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 714.29673
_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 0.02046 0.84538 0.90626 1.00000
Na2 Na 0.97954 0.15462 0.40626 1.00000
Na3 Na 0.52046 0.65462 0.09374 1.00000
Na4 Na 0.98119 0.48134 0.25000 1.00000
Na5 Na 0.47954 0.34538 0.59374 1.00000
Na6 Na 0.48119 0.01866 0.75000 1.00000
Na7 Na 0.02046 0.84538 0.59374 1.00000
Na8 Na 0.52046 0.65462 0.40626 1.00000
Na9 Na 0.47954 0.34538 0.90626 1.00000
Na10 Na 0.51881 0.98134 0.25000 1.00000
Na11 Na 0.97954 0.15462 0.09374 1.00000
Na12 Na 0.01881 0.51866 0.75000 1.00000
Er1 Er 0.50000 0.00000 0.50000 1.00000
Er2 Er 0.00000 0.50000 0.00000 1.00000
Er3 Er 0.00000 0.50000 0.50000 1.00000
Er4 Er 0.50000 0.00000 0.00000 1.00000
Si1 Si 0.51700 0.67649 0.63483 1.00000
Si2 Si 0.01700 0.82351 0.13483 1.00000
Si3 Si 0.51700 0.67649 0.86517 1.00000
Si4 Si 0.48300 0.32351 0.36517 1.00000
Si5 Si 0.48300 0.32351 0.13483 1.00000
Si6 Si 0.98300 0.17649 0.63483 1.00000
Si7 Si 0.01700 0.82351 0.36517 1.00000
Si8 Si 0.98300 0.17649 0.86517 1.00000
O1 O 0.46945 0.84334 0.62356 1.00000
O2 O 0.33513 0.59080 0.93883 1.00000
O3 O 0.66487 0.40920 0.06117 1.00000
O4 O 0.19856 0.36498 0.11295 1.00000
O5 O 0.33513 0.59080 0.56117 1.00000
O6 O 0.46945 0.84334 0.87644 1.00000
O7 O 0.30144 0.86498 0.11295 1.00000
O8 O 0.16487 0.09080 0.93883 1.00000
O9 O 0.96945 0.65666 0.12356 1.00000
O10 O 0.53055 0.15666 0.12356 1.00000
O11 O 0.03055 0.34334 0.87644 1.00000
O12 O 0.03055 0.34334 0.62356 1.00000
O13 O 0.16487 0.09080 0.56117 1.00000
O14 O 0.80144 0.63502 0.88705 1.00000
O15 O 0.80144 0.63502 0.61295 1.00000
O16 O 0.30144 0.86498 0.38705 1.00000
O17 O 0.55862 0.37621 0.25000 1.00000
O18 O 0.53055 0.15666 0.37644 1.00000
O19 O 0.44138 0.62379 0.75000 1.00000
O20 O 0.96945 0.65666 0.37644 1.00000
O21 O 0.19856 0.36498 0.38705 1.00000
O22 O 0.66487 0.40920 0.43883 1.00000
O23 O 0.69856 0.13502 0.61295 1.00000
O24 O 0.69856 0.13502 0.88705 1.00000
O25 O 0.83513 0.90920 0.43883 1.00000
O26 O 0.94138 0.87621 0.25000 1.00000
O27 O 0.05862 0.12379 0.75000 1.00000
O28 O 0.83513 0.90920 0.06117 1.00000
