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NdTm5Te6

Alexandria ALEX

Alex-ID: agm003677026 · Space group: C2/m (#12)

Basic Information

Formula
NdTm5Te6
Alex-ID
agm003677026
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
345.42
ų
Cell a
7.4757
Å
Cell b
7.5476
Å
Cell c
7.4976
Å
α angle
59.78
°
β angle
80.52
°
γ angle
70.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTm5Te6
Nd
1.00 · 8.3%
Tm
5.00 · 41.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-1.2138
eV/atom
Corrected total energy
-60.5460
eV
Raw total energy
-60.5460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
5.3330
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

TmTe NdTmTe2

Computed at

2022-04-10 04:13:03.364126

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: agm003677026).

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 agm003677026
data_agm003677026
_cell_length_a     7.47565
_cell_length_b     7.54756
_cell_length_c     7.49761
_cell_angle_alpha  59.77938
_cell_angle_beta   80.51924
_cell_angle_gamma  70.89790
_cell_volume       345.41590
_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 0.00000 1.00000
  Tm1 Tm 0.50000 0.15158 0.69684 1.00000
  Tm2 Tm 1.00000 0.33194 0.33613 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Tm4 Tm 0.00000 0.66806 0.66387 1.00000
  Tm5 Tm 0.50000 0.84842 0.30316 1.00000
  Te1 Te 0.73898 0.08668 0.34749 1.00000
  Te2 Te 0.26102 0.56583 0.34749 1.00000
  Te3 Te 0.24519 0.26614 1.00000 1.00000
  Te4 Te 0.75481 0.73386 0.00000 1.00000
  Te5 Te 0.73898 0.43417 0.65251 1.00000
  Te6 Te 0.26102 0.91332 0.65251 1.00000
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