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Nd2Y3HoTe6

Alexandria ALEX

Alex-ID: agm004601360 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Y3HoTe6
Alex-ID
agm004601360
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
363.09
ų
Cell a
4.3753
Å
Cell b
8.8662
Å
Cell c
9.8607
Å
α angle
102.89
°
β angle
102.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Y3HoTe6
Nd
2.00 · 16.7%
Y
3.00 · 25.0%
Ho
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-1.3383
eV/atom
Corrected total energy
-68.4223
eV
Raw total energy
-68.4223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0369
eV
DOS at Fermi level
6.8419
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

NdYTe2 NdHoTe2 YTe

Computed at

2022-06-30 18:57:20.294447

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: agm004601360).

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 agm004601360
data_agm004601360
_cell_length_a     4.37534
_cell_length_b     8.86619
_cell_length_c     9.86066
_cell_angle_alpha  102.89140
_cell_angle_beta   102.81822
_cell_angle_gamma  90.00000
_cell_volume       363.09334
_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 0.82957 0.66264 0.65914 1.00000
  Nd2 Nd 0.17043 0.33736 0.34086 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.82725 0.16526 0.65451 1.00000
  Y3 Y 0.17275 0.83474 0.34549 1.00000
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.33698 0.92590 0.67396 1.00000
  Te2 Te 0.66210 0.58920 0.32420 1.00000
  Te3 Te 0.66302 0.07410 0.32604 1.00000
  Te4 Te 0.99664 0.24603 0.99327 1.00000
  Te5 Te 0.00336 0.75397 0.00673 1.00000
  Te6 Te 0.33790 0.41080 0.67580 1.00000
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