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NdY2(ThTe2)3

Alexandria ALEX

Alex-ID: agm004601352 · Space group: C2/m (#12)

Basic Information

Formula
NdY2(ThTe2)3
Alex-ID
agm004601352
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
370.20
ų
Cell a
4.3077
Å
Cell b
9.1600
Å
Cell c
10.1825
Å
α angle
109.03
°
β angle
102.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdY2(ThTe2)3
Nd
1.00 · 8.3%
Y
2.00 · 16.7%
Th
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0650
eV/atom
Formation energy
-1.1661
eV/atom
Corrected total energy
-72.8086
eV
Raw total energy
-72.8086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0775
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_196_spg12

Decomposition

NdYTe2 YTe ThTe

Computed at

2022-06-30 16:29:28.286509

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: agm004601352).

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 agm004601352
data_agm004601352
_cell_length_a     4.30769
_cell_length_b     9.16002
_cell_length_c     10.18252
_cell_angle_alpha  109.03018
_cell_angle_beta   102.21167
_cell_angle_gamma  90.00000
_cell_volume       370.19806
_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 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.83342 0.67293 0.66684 1.00000
  Y2 Y 0.16658 0.32707 0.33316 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.83815 0.17594 0.67631 1.00000
  Th3 Th 0.16185 0.82406 0.32369 1.00000
  Te1 Te 0.33183 0.91280 0.66365 1.00000
  Te2 Te 0.66955 0.57102 0.33910 1.00000
  Te3 Te 0.66817 0.08720 0.33635 1.00000
  Te4 Te 0.00552 0.25114 0.01103 1.00000
  Te5 Te 0.99448 0.74886 0.98897 1.00000
  Te6 Te 0.33045 0.42898 0.66090 1.00000
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