SmEr3(Si2O7)2

Alexandria ALEX

Alex-ID: agm020651253 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

SmEr3(Si2O7)2

Alex-ID

agm020651253

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

292.73

Å³

Cell a

4.7775

Cell b

5.6960

Cell c

11.3151

α angle

76.20

β angle

79.22

γ angle

82.87

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SmEr3(Si2O7)2

1.00 · 4.5%

3.00 · 13.6%

4.00 · 18.2%

14.00 · 63.6%

Energy & Stability

Energy above hull

0.0041

eV/atom

Formation energy

-3.6835

eV/atom

Corrected total energy

-190.5560

Raw total energy

-180.7239

Electronic Structure

Indirect band gap

4.7541

Direct band gap

4.7541

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C4D14_22_spg1

Decomposition

Er2Si2O7 Sm2Si2O7

Computed at

2024-12-31 16:52:19

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: agm020651253).

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 agm020651253
data_agm020651253
_cell_length_a     4.77748
_cell_length_b     5.69602
_cell_length_c     11.31511
_cell_angle_alpha  76.19823
_cell_angle_beta   79.22155
_cell_angle_gamma  82.86920
_cell_volume       292.72553
_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
  Sm1 Sm 0.00506 0.45096 0.85026 1.00000
  Er1 Er 0.99595 0.96146 0.34570 1.00000
  Er2 Er 0.00086 0.03272 0.65230 1.00000
  Er3 Er 0.99876 0.53872 0.15739 1.00000
  Si1 Si 0.41674 0.89399 0.89068 1.00000
  Si2 Si 0.40635 0.38919 0.39118 1.00000
  Si3 Si 0.59222 0.60560 0.60698 1.00000
  Si4 Si 0.58479 0.11365 0.11021 1.00000
  O1 O 0.50477 0.03331 0.98984 1.00000
  O2 O 0.49464 0.50095 0.49882 1.00000
  O3 O 0.22266 0.09533 0.80241 1.00000
  O4 O 0.21542 0.60658 0.30837 1.00000
  O5 O 0.22980 0.66358 0.96522 1.00000
  O6 O 0.21601 0.15591 0.45656 1.00000
  O7 O 0.78095 0.38630 0.68868 1.00000
  O8 O 0.77357 0.89148 0.19093 1.00000
  O9 O 0.78537 0.83695 0.54094 1.00000
  O10 O 0.77593 0.34842 0.05213 1.00000
  O11 O 0.71697 0.81001 0.80928 1.00000
  O12 O 0.71072 0.30667 0.31129 1.00000
  O13 O 0.29271 0.69097 0.68888 1.00000
  O14 O 0.27973 0.18724 0.19194 1.00000

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