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NdHgTe

Alexandria ALEX

Alex-ID: agm005672553 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
NdHgTe
Alex-ID
agm005672553
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
357.71
ų
Cell a
4.4420
Å
Cell b
4.4510
Å
Cell c
18.0924
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHgTe
Nd
4.00 · 33.3%
Hg
4.00 · 33.3%
Te
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0613
eV/atom
Formation energy
-0.9163
eV/atom
Corrected total energy
-44.0961
eV
Raw total energy
-44.0961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0237
eV
DOS at Fermi level
6.9282
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_270_spg62

Decomposition

NdHg3 Nd5Te6 Hg

Computed at

2023-06-18 12:54:41.367330

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: agm005672553).

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 agm005672553
data_agm005672553
_cell_length_a     4.44199
_cell_length_b     4.45095
_cell_length_c     18.09238
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       357.70645
_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
  Nd1 Nd 0.21864 0.75000 0.85298 1.00000
  Nd2 Nd 0.28136 0.75000 0.35298 1.00000
  Nd3 Nd 0.78136 0.25000 0.14702 1.00000
  Nd4 Nd 0.71864 0.25000 0.64702 1.00000
  Hg1 Hg 0.24432 0.25000 0.49937 1.00000
  Hg2 Hg 0.25568 0.25000 0.99937 1.00000
  Hg3 Hg 0.75568 0.75000 0.50063 1.00000
  Hg4 Hg 0.74432 0.75000 0.00063 1.00000
  Te1 Te 0.21826 0.75000 0.67400 1.00000
  Te2 Te 0.28174 0.75000 0.17400 1.00000
  Te3 Te 0.78174 0.25000 0.32600 1.00000
  Te4 Te 0.71826 0.25000 0.82600 1.00000
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