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LiThNp2Te5

Alexandria ALEX

Alex-ID: agm005160482 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiThNp2Te5
Alex-ID
agm005160482
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
545.34
ų
Cell a
4.3870
Å
Cell b
9.6094
Å
Cell c
13.2868
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiThNp2Te5
Li
2.00 · 11.1%
Th
2.00 · 11.1%
Np
4.00 · 22.2%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1169
eV/atom
Formation energy
-0.7955
eV/atom
Corrected total energy
-116.1706
eV
Raw total energy
-116.1706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
29.6243
Total magnetisation
-0.1057
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

ThTe2 Np3Te4 Np2Te Li2Te

Computed at

2023-01-16 06:42:56.121477

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: agm005160482).

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 agm005160482
data_agm005160482
_cell_length_a     4.38700
_cell_length_b     9.60945
_cell_length_c     13.28679
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.19493
_cell_volume       545.33855
_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
  Li1 Li 0.55282 0.10563 0.95981 1.00000
  Li2 Li 0.44718 0.89437 0.45981 1.00000
  Th1 Th 0.79782 0.59563 0.50888 1.00000
  Th2 Th 0.20218 0.40437 0.00888 1.00000
  Np1 Np 0.87489 0.74978 0.80488 1.00000
  Np2 Np 0.10640 0.21280 0.68315 1.00000
  Np3 Np 0.12511 0.25022 0.30488 1.00000
  Np4 Np 0.89360 0.78720 0.18315 1.00000
  Te1 Te 0.36898 0.73795 0.00039 1.00000
  Te2 Te 0.68456 0.36912 0.84099 1.00000
  Te3 Te 0.49696 0.99392 0.77691 1.00000
  Te4 Te 0.28529 0.57058 0.67629 1.00000
  Te5 Te 0.95231 0.90462 0.57266 1.00000
  Te6 Te 0.63102 0.26205 0.50039 1.00000
  Te7 Te 0.31544 0.63088 0.34099 1.00000
  Te8 Te 0.50304 0.00608 0.27691 1.00000
  Te9 Te 0.71471 0.42942 0.17629 1.00000
  Te10 Te 0.04769 0.09538 0.07266 1.00000
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