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Cs3Er(NpTe3)2

Alexandria ALEX

Alex-ID: agm044284735 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Er(NpTe3)2
Alex-ID
agm044284735
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
489.45
ų
Cell a
11.3452
Å
Cell b
11.3452
Å
Cell c
10.3711
Å
α angle
67.97
°
β angle
112.03
°
γ angle
156.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Er(NpTe3)2
Cs
3.00 · 25.0%
Er
1.00 · 8.3%
Np
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-1.0402
eV/atom
Corrected total energy
-64.3462
eV
Raw total energy
-64.3462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
18.1871
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

CsNpTe2 CsErTe2

Computed at

2025-03-09 09:12:08

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: agm044284735).

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 agm044284735
data_agm044284735
_cell_length_a     11.34516
_cell_length_b     11.34516
_cell_length_c     10.37111
_cell_angle_alpha  67.96670
_cell_angle_beta   112.03330
_cell_angle_gamma  156.61302
_cell_volume       489.44705
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  Cs2 Cs 0.83293 0.16707 0.16646 1.00000
  Cs3 Cs 0.16707 0.83293 0.83354 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.83436 0.16564 0.66852 1.00000
  Np2 Np 0.16564 0.83436 0.33148 1.00000
  Te1 Te 0.34894 0.65106 0.88765 1.00000
  Te2 Te 0.68010 0.31990 0.54989 1.00000
  Te3 Te 0.65106 0.34894 0.11235 1.00000
  Te4 Te 0.01121 0.98879 0.21145 1.00000
  Te5 Te 0.98879 0.01121 0.78855 1.00000
  Te6 Te 0.31990 0.68010 0.45011 1.00000
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