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Nd3Tm5Te8

Alexandria ALEX

Alex-ID: agm008980591 · Space group: R-3m (#166)

Basic Information

Formula
Nd3Tm5Te8
Alex-ID
agm008980591
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
474.67
ų
Cell a
8.8850
Å
Cell b
8.8850
Å
Cell c
8.8850
Å
α angle
58.13
°
β angle
58.13
°
γ angle
58.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Tm5Te8
Nd
3.00 · 18.8%
Tm
5.00 · 31.3%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-1.2629
eV/atom
Corrected total energy
-82.0143
eV
Raw total energy
-82.0143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

TmTe NdTmTe2

Computed at

2024-05-10 17:56:53.781261

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: agm008980591).

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 agm008980591
data_agm008980591
_cell_length_a     8.88501
_cell_length_b     8.88501
_cell_length_c     8.88501
_cell_angle_alpha  58.12583
_cell_angle_beta   58.12583
_cell_angle_gamma  58.12583
_cell_volume       474.66583
_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 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.50000 0.00000 0.00000 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Tm3 Tm 0.00000 0.00000 0.00000 1.00000
  Tm4 Tm 0.50000 0.50000 0.00000 1.00000
  Tm5 Tm 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.73885 0.24975 0.24975 1.00000
  Te2 Te 0.24975 0.73885 0.24975 1.00000
  Te3 Te 0.24975 0.24975 0.73885 1.00000
  Te4 Te 0.74426 0.74426 0.74426 1.00000
  Te5 Te 0.26115 0.75025 0.75025 1.00000
  Te6 Te 0.75025 0.26115 0.75025 1.00000
  Te7 Te 0.75025 0.75025 0.26115 1.00000
  Te8 Te 0.25574 0.25574 0.25574 1.00000
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