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TbCe3(Si2O7)2

Alexandria ALEX

Alex-ID: agm020682116 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
TbCe3(Si2O7)2
Alex-ID
agm020682116
Elements
4
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
315.42
ų
Cell a
4.8053
Å
Cell b
5.8873
Å
Cell c
11.7044
Å
α angle
76.19
°
β angle
79.75
°
γ angle
83.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe3(Si2O7)2
Tb
1.00 · 4.5%
Ce
3.00 · 13.6%
Si
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
-3.5717
eV/atom
Corrected total energy
-192.1192
eV
Raw total energy
-182.2871
eV

Electronic Structure

Indirect band gap
0.1369
eV
Direct band gap
0.1369
eV
DOS at Fermi level
10.0510
Total magnetisation
3.0009
μB

Additional Information

Prototype ID

AB3C4D14_22_spg1

Decomposition

Ce2Si2O7 TbCeSi2O7

Computed at

2025-02-27 18:46:07

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: agm020682116).

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 agm020682116
data_agm020682116
_cell_length_a     4.80527
_cell_length_b     5.88731
_cell_length_c     11.70445
_cell_angle_alpha  76.18688
_cell_angle_beta   79.75231
_cell_angle_gamma  83.20219
_cell_volume       315.41518
_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
  Tb1 Tb 0.99557 0.46494 0.84427 1.00000
  Ce1 Ce 0.00478 0.95851 0.34783 1.00000
  Ce2 Ce 0.99962 0.04707 0.65422 1.00000
  Ce3 Ce 0.00005 0.54595 0.14803 1.00000
  Si1 Si 0.41039 0.88993 0.89338 1.00000
  Si2 Si 0.42128 0.39496 0.39388 1.00000
  Si3 Si 0.58205 0.60858 0.60999 1.00000
  Si4 Si 0.58629 0.10359 0.10376 1.00000
  O1 O 0.49388 0.96461 0.01019 1.00000
  O2 O 0.50631 0.49503 0.50332 1.00000
  O3 O 0.22805 0.11126 0.81641 1.00000
  O4 O 0.23448 0.60114 0.31115 1.00000
  O5 O 0.21727 0.66280 0.94656 1.00000
  O6 O 0.23547 0.16686 0.45545 1.00000
  O7 O 0.77137 0.40633 0.69447 1.00000
  O8 O 0.77651 0.90630 0.18990 1.00000
  O9 O 0.76481 0.83777 0.54693 1.00000
  O10 O 0.77187 0.32766 0.03282 1.00000
  O11 O 0.70913 0.81257 0.81452 1.00000
  O12 O 0.71838 0.31971 0.31367 1.00000
  O13 O 0.28042 0.68294 0.68747 1.00000
  O14 O 0.29203 0.19148 0.18176 1.00000
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