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Ba2SnHgTe5

Alexandria ALEX

Alex-ID: agm005155505 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ba2SnHgTe5
Alex-ID
agm005155505
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
667.00
ų
Cell a
4.6522
Å
Cell b
11.4965
Å
Cell c
12.7342
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SnHgTe5
Ba
4.00 · 22.2%
Sn
2.00 · 11.1%
Hg
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
-0.8399
eV/atom
Corrected total energy
-62.9537
eV
Raw total energy
-62.9537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0391
eV
DOS at Fermi level
5.7451
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_328_spg36

Decomposition

Ba2SnTe5 SnTe BaTe HgTe

Computed at

2023-01-19 13:50:55.605415

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: agm005155505).

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 agm005155505
data_agm005155505
_cell_length_a     4.65224
_cell_length_b     11.49650
_cell_length_c     12.73425
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.67342
_cell_volume       666.99769
_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
  Ba1 Ba 0.88578 0.77156 0.81205 1.00000
  Ba2 Ba 0.11532 0.23063 0.72641 1.00000
  Ba3 Ba 0.11422 0.22844 0.31205 1.00000
  Ba4 Ba 0.88468 0.76937 0.22641 1.00000
  Sn1 Sn 0.76354 0.52708 0.51418 1.00000
  Sn2 Sn 0.23646 0.47292 0.01418 1.00000
  Hg1 Hg 0.54456 0.08913 0.94617 1.00000
  Hg2 Hg 0.45544 0.91087 0.44617 1.00000
  Te1 Te 0.36710 0.73420 0.01894 1.00000
  Te2 Te 0.72863 0.45725 0.85256 1.00000
  Te3 Te 0.49697 0.99394 0.74596 1.00000
  Te4 Te 0.27286 0.54572 0.67504 1.00000
  Te5 Te 0.90595 0.81191 0.53266 1.00000
  Te6 Te 0.63290 0.26580 0.51894 1.00000
  Te7 Te 0.27137 0.54275 0.35256 1.00000
  Te8 Te 0.50303 0.00606 0.24596 1.00000
  Te9 Te 0.72714 0.45428 0.17504 1.00000
  Te10 Te 0.09405 0.18809 0.03266 1.00000
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