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Nd2Ho(TlTe2)3

Alexandria ALEX

Alex-ID: agm033360163 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Ho(TlTe2)3
Alex-ID
agm033360163
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
435.69
ų
Cell a
10.7144
Å
Cell b
10.7144
Å
Cell c
9.7101
Å
α angle
71.60
°
β angle
108.40
°
γ angle
155.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Ho(TlTe2)3
Nd
2.00 · 16.7%
Ho
1.00 · 8.3%
Tl
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-1.0629
eV/atom
Corrected total energy
-52.8265
eV
Raw total energy
-52.8265
eV

Electronic Structure

Indirect band gap
0.8191
eV
Direct band gap
0.9264
eV
DOS at Fermi level
-0.0221
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

NdTlTe2 HoTlTe2

Computed at

2024-12-04 16:12:33

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: agm033360163).

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 agm033360163
data_agm033360163
_cell_length_a     10.71443
_cell_length_b     10.71443
_cell_length_c     9.71008
_cell_angle_alpha  71.59751
_cell_angle_beta   108.40249
_cell_angle_gamma  155.60703
_cell_volume       435.69307
_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 0.83492 0.16508 0.16773 1.00000
  Nd2 Nd 0.16508 0.83492 0.83227 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.83242 0.16758 0.66435 1.00000
  Tl3 Tl 0.16758 0.83242 0.33565 1.00000
  Te1 Te 0.34384 0.65616 0.40369 1.00000
  Te2 Te 0.67348 0.32652 0.06890 1.00000
  Te3 Te 0.65616 0.34384 0.59631 1.00000
  Te4 Te 0.00434 0.99566 0.72386 1.00000
  Te5 Te 0.99566 0.00434 0.27614 1.00000
  Te6 Te 0.32652 0.67348 0.93110 1.00000
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