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SmZnTe2ClO6

Alexandria ALEX

Alex-ID: agm010905985 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
SmZnTe2ClO6
Alex-ID
agm010905985
Elements
5
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
379.49
ų
Cell a
7.0466
Å
Cell b
7.2406
Å
Cell c
8.3521
Å
α angle
109.47
°
β angle
90.93
°
γ angle
107.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmZnTe2ClO6
Sm
2.00 · 9.1%
Zn
2.00 · 9.1%
Te
4.00 · 18.2%
Cl
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0445
eV/atom
Formation energy
-2.1019
eV/atom
Corrected total energy
-132.8176
eV
Raw total energy
-124.3901
eV

Electronic Structure

Indirect band gap
3.2757
eV
Direct band gap
3.2757
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E6_27_spg2

Decomposition

Sm11Te16ClO48 Sm2Te5O13 Zn2TeCl2O3 ZnO

Computed at

2024-08-24 23:47:36.565614

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: agm010905985).

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 agm010905985
data_agm010905985
_cell_length_a     7.04660
_cell_length_b     7.24063
_cell_length_c     8.35207
_cell_angle_alpha  109.46758
_cell_angle_beta   90.93313
_cell_angle_gamma  107.68896
_cell_volume       379.48833
_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 0.81525 0.17088 0.54253 1.00000
  Sm2 Sm 0.18475 0.82912 0.45747 1.00000
  Zn1 Zn 0.11509 0.78762 0.94018 1.00000
  Zn2 Zn 0.88491 0.21238 0.05982 1.00000
  Te1 Te 0.45740 0.18442 0.84254 1.00000
  Te2 Te 0.54260 0.81558 0.15746 1.00000
  Te3 Te 0.27934 0.28171 0.32038 1.00000
  Te4 Te 0.72066 0.71829 0.67962 1.00000
  Cl1 Cl 0.84731 0.55043 0.18101 1.00000
  Cl2 Cl 0.15269 0.44957 0.81899 1.00000
  O1 O 0.28997 0.87002 0.16394 1.00000
  O2 O 0.54603 0.83731 0.38934 1.00000
  O3 O 0.81256 0.49381 0.58272 1.00000
  O4 O 0.71003 0.12998 0.83606 1.00000
  O5 O 0.91621 0.90333 0.60100 1.00000
  O6 O 0.84410 0.80260 0.90862 1.00000
  O7 O 0.28713 0.90410 0.77758 1.00000
  O8 O 0.45397 0.16269 0.61066 1.00000
  O9 O 0.71287 0.09590 0.22242 1.00000
  O10 O 0.18744 0.50619 0.41728 1.00000
  O11 O 0.15590 0.19740 0.09138 1.00000
  O12 O 0.08379 0.09667 0.39900 1.00000
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