Navigation

HEAS Data Platform · Materials Science Database

NpTl2GaSe5

Alexandria ALEX

Alex-ID: agm005156368 · Space group: Cmc2_1 (#36)

Basic Information

Formula
NpTl2GaSe5
Alex-ID
agm005156368
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
542.35
ų
Cell a
4.0851
Å
Cell b
9.6561
Å
Cell c
14.0675
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpTl2GaSe5
Np
2.00 · 11.1%
Tl
4.00 · 22.2%
Ga
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0613
eV/atom
Formation energy
-0.6471
eV/atom
Corrected total energy
-87.9589
eV
Raw total energy
-87.9589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
12.6375
Total magnetisation
4.1754
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

NpTl2Se3 TlGaSe2 NpSe3

Computed at

2023-01-07 21:17:37.599860

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: agm005156368).

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 agm005156368
data_agm005156368
_cell_length_a     4.08512
_cell_length_b     9.65612
_cell_length_c     14.06747
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.21205
_cell_volume       542.35477
_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 0.80058 0.60117 0.52816 1.00000
  Np2 Np 0.19942 0.39883 0.02816 1.00000
  Tl1 Tl 0.88054 0.76108 0.83288 1.00000
  Tl2 Tl 0.11809 0.23618 0.67853 1.00000
  Tl3 Tl 0.11946 0.23892 0.33288 1.00000
  Tl4 Tl 0.88191 0.76382 0.17853 1.00000
  Ga1 Ga 0.56360 0.12719 0.92073 1.00000
  Ga2 Ga 0.43640 0.87281 0.42073 1.00000
  Se1 Se 0.33867 0.67735 0.01263 1.00000
  Se2 Se 0.69354 0.38707 0.88792 1.00000
  Se3 Se 0.50076 0.00153 0.77735 1.00000
  Se4 Se 0.29809 0.59617 0.65905 1.00000
  Se5 Se 0.95276 0.90551 0.52673 1.00000
  Se6 Se 0.66133 0.32265 0.51263 1.00000
  Se7 Se 0.30646 0.61293 0.38792 1.00000
  Se8 Se 0.49924 0.99847 0.27735 1.00000
  Se9 Se 0.70191 0.40383 0.15905 1.00000
  Se10 Se 0.04724 0.09449 0.02673 1.00000
Get direct link