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HgTe2Pd

Alexandria ALEX

Alex-ID: agm005706542 · Space group: Pmmn (#59)

Basic Information

Formula
HgTe2Pd
Alex-ID
agm005706542
Elements
3
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
214.78
ų
Cell a
3.9425
Å
Cell b
7.2106
Å
Cell c
7.5555
Å
α angle
90.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgTe2Pd
Hg
2.00 · 25.0%
Te
4.00 · 50.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1490
eV/atom
Formation energy
-0.1067
eV/atom
Corrected total energy
-24.5282
eV
Raw total energy
-24.5282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0410
eV
DOS at Fermi level
3.8339
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_113_spg58

Decomposition

HgTe3Pd2 HgTe

Computed at

2023-07-13 07:14:30.612007

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: agm005706542).

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 agm005706542
data_agm005706542
_cell_length_a     3.94247
_cell_length_b     7.21063
_cell_length_c     7.55548
_cell_angle_alpha  90.01858
_cell_angle_beta   90.00166
_cell_angle_gamma  90.00003
_cell_volume       214.78488
_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
  Hg1 Hg 0.24996 0.24996 0.55651 1.00000
  Hg2 Hg 0.75004 0.75004 0.44349 1.00000
  Te1 Te 0.25002 0.48713 0.19192 1.00000
  Te2 Te 0.74998 0.51287 0.80808 1.00000
  Te3 Te 0.74998 0.98694 0.80807 1.00000
  Te4 Te 0.25002 0.01306 0.19193 1.00000
  Pd1 Pd 0.75001 0.25004 0.07581 1.00000
  Pd2 Pd 0.24999 0.74996 0.92419 1.00000
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