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CsNdHgTe3

Alexandria ALEX

Alex-ID: agm065320381 · Space group: Cmcm (#63)

Basic Information

Formula
CsNdHgTe3
Alex-ID
agm065320381
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
484.04
ų
Cell a
8.9672
Å
Cell b
8.9672
Å
Cell c
12.0758
Å
α angle
90.00
°
β angle
90.00
°
γ angle
150.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNdHgTe3
Cs
2.00 · 16.7%
Nd
2.00 · 16.7%
Hg
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0136
eV/atom
Corrected total energy
-42.8725
eV
Raw total energy
-42.8725
eV

Electronic Structure

Indirect band gap
0.9691
eV
Direct band gap
0.9691
eV
DOS at Fermi level
-0.0098
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

CsNdTe2 HgTe

Computed at

2025-02-03 08:17:29

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: agm065320381).

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 agm065320381
data_agm065320381
_cell_length_a     8.96718
_cell_length_b     8.96718
_cell_length_c     12.07579
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  150.10023
_cell_volume       484.03721
_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
  Cs1 Cs 0.75154 0.24846 0.75000 1.00000
  Cs2 Cs 0.24846 0.75154 0.25000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.46138 0.53862 0.75000 1.00000
  Hg2 Hg 0.53862 0.46138 0.25000 1.00000
  Te1 Te 0.06706 0.93294 0.75000 1.00000
  Te2 Te 0.93294 0.06706 0.25000 1.00000
  Te3 Te 0.62402 0.37598 0.04980 1.00000
  Te4 Te 0.62402 0.37598 0.45020 1.00000
  Te5 Te 0.37598 0.62402 0.54980 1.00000
  Te6 Te 0.37598 0.62402 0.95020 1.00000
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