Navigation

HEAS Data Platform · Materials Science Database

Tb2CdSe2(SO7)2

Alexandria ALEX

Alex-ID: agm010690529 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Tb2CdSe2(SO7)2
Alex-ID
agm010690529
Elements
5
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
317.82
ų
Cell a
5.2942
Å
Cell b
7.8359
Å
Cell c
8.5579
Å
α angle
112.27
°
β angle
103.70
°
γ angle
89.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2CdSe2(SO7)2
Tb
2.00 · 9.5%
Cd
1.00 · 4.8%
Se
2.00 · 9.5%
S
2.00 · 9.5%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3541
eV/atom
Corrected total energy
-144.2747
eV
Raw total energy
-133.1157
eV

Electronic Structure

Indirect band gap
4.4589
eV
Direct band gap
4.5149
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB2C2D2E14_1_spg2

Decomposition

Tb2CdSe2(SO7)2

Computed at

2024-12-28 13:19:44

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: agm010690529).

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 agm010690529
data_agm010690529
_cell_length_a     5.29420
_cell_length_b     7.83590
_cell_length_c     8.55792
_cell_angle_alpha  112.27083
_cell_angle_beta   103.70208
_cell_angle_gamma  89.61670
_cell_volume       317.82390
_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 0.10244 0.25053 0.98499 1.00000
  Tb2 Tb 0.89756 0.74947 0.01501 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.57280 0.28600 0.71311 1.00000
  Se2 Se 0.42720 0.71400 0.28689 1.00000
  S1 S 0.77409 0.24494 0.23622 1.00000
  S2 S 0.22591 0.75506 0.76378 1.00000
  O1 O 0.94850 0.39746 0.24460 1.00000
  O2 O 0.05150 0.60254 0.75540 1.00000
  O3 O 0.82802 0.22177 0.40300 1.00000
  O4 O 0.17198 0.77823 0.59700 1.00000
  O5 O 0.49581 0.27746 0.18513 1.00000
  O6 O 0.50419 0.72254 0.81487 1.00000
  O7 O 0.83257 0.07535 0.09132 1.00000
  O8 O 0.16743 0.92465 0.90868 1.00000
  O9 O 0.75386 0.43383 0.91763 1.00000
  O10 O 0.24614 0.56617 0.08237 1.00000
  O11 O 0.30327 0.21005 0.75849 1.00000
  O12 O 0.69673 0.78995 0.24151 1.00000
  O13 O 0.76984 0.10508 0.70792 1.00000
  O14 O 0.23016 0.89492 0.29208 1.00000
Get direct link