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Hg12Te3As5

Alexandria ALEX

Alex-ID: agm001820331 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Hg12Te3As5
Alex-ID
agm001820331
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,392.20
ų
Cell a
14.5928
Å
Cell b
14.5928
Å
Cell c
14.5928
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg12Te3As5
Te
12.00 · 15.0%
As
20.00 · 25.0%
Hg
48.00 · 60.0%

Energy & Stability

Energy above hull
0.2025
eV/atom
Formation energy
0.1609
eV/atom
Corrected total energy
-135.1403
eV
Raw total energy
-135.1403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
42.3038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

Hg HgTe As

Computed at

2021-07-21 00:49:55.538854

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: agm001820331).

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 agm001820331
data_agm001820331
_cell_length_a     14.59283
_cell_length_b     14.59283
_cell_length_c     14.59283
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2392.19593
_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
  Te1 Te 0.75000 0.37500 0.12500 1.00000
  Te2 Te 0.87500 0.75000 0.12500 1.00000
  Te3 Te 0.37500 0.75000 0.62500 1.00000
  Te4 Te 0.25000 0.12500 0.37500 1.00000
  Te5 Te 0.87500 0.12500 0.25000 1.00000
  Te6 Te 0.37500 0.62500 0.25000 1.00000
  Te7 Te 0.62500 0.37500 0.75000 1.00000
  Te8 Te 0.12500 0.87500 0.75000 1.00000
  Te9 Te 0.75000 0.87500 0.62500 1.00000
  Te10 Te 0.62500 0.25000 0.37500 1.00000
  Te11 Te 0.12500 0.25000 0.87500 1.00000
  Te12 Te 0.25000 0.62500 0.87500 1.00000
  As1 As 0.12500 0.37500 0.25000 1.00000
  As2 As 0.00000 0.50000 0.00000 1.00000
  As3 As 0.00000 0.00000 0.00000 1.00000
  As4 As 0.37500 0.25000 0.12500 1.00000
  As5 As 0.50000 0.00000 0.50000 1.00000
  As6 As 0.50000 0.50000 0.00000 1.00000
  As7 As 0.12500 0.75000 0.37500 1.00000
  As8 As 0.75000 0.12500 0.87500 1.00000
  As9 As 0.75000 0.62500 0.37500 1.00000
  As10 As 0.37500 0.12500 0.75000 1.00000
  As11 As 0.62500 0.87500 0.25000 1.00000
  As12 As 0.50000 0.50000 0.50000 1.00000
  As13 As 0.50000 0.00000 0.00000 1.00000
  As14 As 0.00000 0.00000 0.50000 1.00000
  As15 As 0.25000 0.37500 0.62500 1.00000
  As16 As 0.25000 0.87500 0.12500 1.00000
  As17 As 0.00000 0.50000 0.50000 1.00000
  As18 As 0.87500 0.25000 0.62500 1.00000
  As19 As 0.62500 0.75000 0.87500 1.00000
  As20 As 0.87500 0.62500 0.75000 1.00000
  Hg1 Hg 0.71687 0.10810 0.03660 1.00000
  Hg2 Hg 0.31973 0.53660 0.42850 1.00000
  Hg3 Hg 0.96340 0.39190 0.28313 1.00000
  Hg4 Hg 0.53660 0.21687 0.10810 1.00000
  Hg5 Hg 0.60877 0.71687 0.68027 1.00000
  Hg6 Hg 0.96340 0.57150 0.18027 1.00000
  Hg7 Hg 0.31973 0.78313 0.39123 1.00000
  Hg8 Hg 0.07150 0.89123 0.10810 1.00000
  Hg9 Hg 0.57150 0.96340 0.68027 1.00000
  Hg10 Hg 0.71687 0.60877 0.18027 1.00000
  Hg11 Hg 0.78313 0.46340 0.39190 1.00000
  Hg12 Hg 0.81973 0.92850 0.03660 1.00000
  Hg13 Hg 0.10810 0.71687 0.53660 1.00000
  Hg14 Hg 0.39190 0.42850 0.10877 1.00000
  Hg15 Hg 0.10877 0.92850 0.39190 1.00000
  Hg16 Hg 0.39123 0.10810 0.57150 1.00000
  Hg17 Hg 0.10877 0.18027 0.21687 1.00000
  Hg18 Hg 0.46340 0.68027 0.07150 1.00000
  Hg19 Hg 0.81973 0.89123 0.28313 1.00000
  Hg20 Hg 0.10810 0.39123 0.07150 1.00000
  Hg21 Hg 0.39190 0.96340 0.78313 1.00000
  Hg22 Hg 0.57150 0.60810 0.39123 1.00000
  Hg23 Hg 0.92850 0.81973 0.53660 1.00000
  Hg24 Hg 0.78313 0.31973 0.89123 1.00000
  Hg25 Hg 0.42850 0.39190 0.60877 1.00000
  Hg26 Hg 0.07150 0.18027 0.46340 1.00000
  Hg27 Hg 0.21687 0.68027 0.10877 1.00000
  Hg28 Hg 0.18027 0.10877 0.71687 1.00000
  Hg29 Hg 0.60810 0.03660 0.21687 1.00000
  Hg30 Hg 0.89190 0.60877 0.92850 1.00000
  Hg31 Hg 0.53660 0.31973 0.92850 1.00000
  Hg32 Hg 0.60877 0.89190 0.42850 1.00000
  Hg33 Hg 0.89123 0.81973 0.78313 1.00000
  Hg34 Hg 0.89123 0.07150 0.60810 1.00000
  Hg35 Hg 0.89190 0.28313 0.46340 1.00000
  Hg36 Hg 0.18027 0.07150 0.96340 1.00000
  Hg37 Hg 0.60810 0.57150 0.89123 1.00000
  Hg38 Hg 0.42850 0.03660 0.31973 1.00000
  Hg39 Hg 0.28313 0.39123 0.81973 1.00000
  Hg40 Hg 0.21687 0.53660 0.60810 1.00000
  Hg41 Hg 0.92850 0.10877 0.89190 1.00000
  Hg42 Hg 0.68027 0.21687 0.60877 1.00000
  Hg43 Hg 0.46340 0.78313 0.89190 1.00000
  Hg44 Hg 0.03660 0.42850 0.81973 1.00000
  Hg45 Hg 0.39123 0.28313 0.31973 1.00000
  Hg46 Hg 0.03660 0.60810 0.71687 1.00000
  Hg47 Hg 0.68027 0.46340 0.57150 1.00000
  Hg48 Hg 0.28313 0.89190 0.96340 1.00000
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