NaCaErSi2O7

Alexandria ALEX

Alex-ID: agm010895151 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

NaCaErSi2O7

Alex-ID

agm010895151

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

318.10

Å³

Cell a

5.4791

Cell b

6.9892

Cell c

8.8455

α angle

69.92

β angle

89.66

γ angle

89.13

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaCaErSi2O7

2.00 · 8.3%

4.00 · 16.7%

14.00 · 58.3%

Energy & Stability

Energy above hull

0.0344

eV/atom

Formation energy

-3.3782

eV/atom

Corrected total energy

-187.9519

Raw total energy

-178.1198

Electronic Structure

Indirect band gap

4.7362

Direct band gap

4.7366

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABCD2E7_70_spg11

Decomposition

CaSiO3 NaErSiO4

Computed at

2025-02-02 22:10:46

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: agm010895151).

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 agm010895151
data_agm010895151
_cell_length_a     5.47910
_cell_length_b     6.98920
_cell_length_c     8.84549
_cell_angle_alpha  69.91508
_cell_angle_beta   89.66052
_cell_angle_gamma  89.13343
_cell_volume       318.09701
_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 0.25760 0.76194 0.99545 1.00000
  Na2 Na 0.74240 0.23806 0.00455 1.00000
  Ca1 Ca 0.76629 0.15347 0.46176 1.00000
  Ca2 Ca 0.23371 0.84653 0.53824 1.00000
  Er1 Er 0.22984 0.22460 0.72972 1.00000
  Er2 Er 0.77016 0.77540 0.27028 1.00000
  Si1 Si 0.24974 0.13499 0.17149 1.00000
  Si2 Si 0.75026 0.86501 0.82851 1.00000
  Si3 Si 0.29643 0.44390 0.31803 1.00000
  Si4 Si 0.70357 0.55610 0.68197 1.00000
  O1 O 0.27676 0.38189 0.15072 1.00000
  O2 O 0.72324 0.61811 0.84928 1.00000
  O3 O 0.98171 0.06229 0.25422 1.00000
  O4 O 0.53011 0.99244 0.70534 1.00000
  O5 O 0.01829 0.93771 0.74578 1.00000
  O6 O 0.46989 0.00756 0.29466 1.00000
  O7 O 0.27193 0.12672 0.99072 1.00000
  O8 O 0.72807 0.87328 0.00928 1.00000
  O9 O 0.18486 0.25404 0.46799 1.00000
  O10 O 0.81514 0.74596 0.53201 1.00000
  O11 O 0.58996 0.47147 0.34255 1.00000
  O12 O 0.85450 0.34318 0.72183 1.00000
  O13 O 0.41004 0.52853 0.65745 1.00000
  O14 O 0.14550 0.65682 0.27817 1.00000

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