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NpTlZnTe3

Alexandria ALEX

Alex-ID: agm005035984 · Space group: P2_1/m (#11)

Basic Information

Formula
NpTlZnTe3
Alex-ID
agm005035984
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
417.26
ų
Cell a
4.3972
Å
Cell b
9.6557
Å
Cell c
10.2958
Å
α angle
107.35
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpTlZnTe3
Np
2.00 · 16.7%
Tl
2.00 · 16.7%
Zn
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0439
eV/atom
Formation energy
-0.4856
eV/atom
Corrected total energy
-57.8480
eV
Raw total energy
-57.8480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
21.5330
Total magnetisation
8.0058
μB

Additional Information

Prototype ID

ABCD3_1_spg11

Decomposition

NpTlTe2 ZnTe

Computed at

2022-07-07 21:03:13.787821

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: agm005035984).

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 agm005035984
data_agm005035984
_cell_length_a     4.39719
_cell_length_b     9.65570
_cell_length_c     10.29577
_cell_angle_alpha  107.34521
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       417.25830
_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
  Np1 Np 0.25000 0.67878 0.14584 1.00000
  Np2 Np 0.75000 0.32122 0.85416 1.00000
  Tl1 Tl 0.25000 0.21364 0.22329 1.00000
  Tl2 Tl 0.75000 0.78636 0.77671 1.00000
  Zn1 Zn 0.25000 0.08726 0.60786 1.00000
  Zn2 Zn 0.75000 0.91274 0.39214 1.00000
  Te1 Te 0.75000 0.90243 0.12956 1.00000
  Te2 Te 0.25000 0.09757 0.87044 1.00000
  Te3 Te 0.25000 0.79339 0.47329 1.00000
  Te4 Te 0.75000 0.20661 0.52671 1.00000
  Te5 Te 0.75000 0.46066 0.16853 1.00000
  Te6 Te 0.25000 0.53934 0.83147 1.00000
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