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Nd2MgTe3

Alexandria ALEX

Alex-ID: agm005758564 · Space group: R-3c (#167)

Basic Information

Formula
Nd2MgTe3
Alex-ID
agm005758564
Elements
3
Sites
12
Space group
R-3c (#167)
Crystal system
trigonal
Volume
388.86
ų
Cell a
7.9483
Å
Cell b
7.9483
Å
Cell c
8.4601
Å
α angle
61.98
°
β angle
61.98
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2MgTe3
Nd
4.00 · 33.3%
Mg
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1171
eV/atom
Formation energy
-1.1390
eV/atom
Corrected total energy
-54.7967
eV
Raw total energy
-54.7967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4492
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_670_spg167

Decomposition

Nd5Te6 MgTe Mg

Computed at

2023-08-22 17:52:30.001295

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: agm005758564).

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 agm005758564
data_agm005758564
_cell_length_a     7.94832
_cell_length_b     7.94832
_cell_length_c     8.46010
_cell_angle_alpha  61.98172
_cell_angle_beta   61.98173
_cell_angle_gamma  60.00000
_cell_volume       388.85686
_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 0.16452 0.16452 0.50644 1.00000
  Nd2 Nd 0.33548 0.33548 0.99356 1.00000
  Nd3 Nd 0.83548 0.83548 0.49356 1.00000
  Nd4 Nd 0.66452 0.66452 0.00644 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.91492 0.58508 0.25000 1.00000
  Te2 Te 0.25000 0.91492 0.25000 1.00000
  Te3 Te 0.75000 0.08508 0.75000 1.00000
  Te4 Te 0.41492 0.75000 0.75000 1.00000
  Te5 Te 0.08508 0.41492 0.75000 1.00000
  Te6 Te 0.58508 0.25000 0.25000 1.00000
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