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Ho2Np(TlTe3)2

Alexandria ALEX

Alex-ID: agm034693175 · Space group: C2/m (#12)

Basic Information

Formula
Ho2Np(TlTe3)2
Alex-ID
agm034693175
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
413.01
ų
Cell a
7.6006
Å
Cell b
7.6006
Å
Cell c
8.6557
Å
α angle
81.46
°
β angle
98.54
°
γ angle
59.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Np(TlTe3)2
Ho
2.00 · 18.2%
Np
1.00 · 9.1%
Tl
2.00 · 18.2%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-0.9150
eV/atom
Corrected total energy
-55.7454
eV
Raw total energy
-55.7454
eV

Electronic Structure

Indirect band gap
0.2119
eV
Direct band gap
0.2361
eV
DOS at Fermi level
4.5924
Total magnetisation
2.9946
μB

Additional Information

Prototype ID

AB2C2D6_133_spg1

Decomposition

NpTe2 HoTlTe2

Computed at

2024-12-04 16:09:01

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: agm034693175).

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 agm034693175
data_agm034693175
_cell_length_a     7.60055
_cell_length_b     7.60055
_cell_length_c     8.65566
_cell_angle_alpha  81.46239
_cell_angle_beta   98.53761
_cell_angle_gamma  59.89582
_cell_volume       413.00692
_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
  Ho1 Ho 0.33173 0.33173 0.50000 1.00000
  Ho2 Ho 0.66827 0.66827 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.83363 0.83363 0.00000 1.00000
  Tl2 Tl 0.16637 0.16637 0.00000 1.00000
  Te1 Te 0.26063 0.73937 0.28864 1.00000
  Te2 Te 0.59704 0.07314 0.28740 1.00000
  Te3 Te 0.73937 0.26063 0.71136 1.00000
  Te4 Te 0.92686 0.40296 0.28740 1.00000
  Te5 Te 0.40296 0.92686 0.71260 1.00000
  Te6 Te 0.07314 0.59704 0.71260 1.00000
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