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Cs3Ac(NdTe3)2

Alexandria ALEX

Alex-ID: agm033055151 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Ac(NdTe3)2
Alex-ID
agm033055151
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
527.01
ų
Cell a
11.5338
Å
Cell b
11.5338
Å
Cell c
10.5250
Å
α angle
69.45
°
β angle
110.55
°
γ angle
156.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Ac(NdTe3)2
Cs
3.00 · 25.0%
Ac
1.00 · 8.3%
Nd
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-1.4393
eV/atom
Corrected total energy
-52.3437
eV
Raw total energy
-52.3437
eV

Electronic Structure

Indirect band gap
1.4669
eV
Direct band gap
1.5826
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CsAcTe2 CsNdTe2

Computed at

2024-12-23 23:46:11

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: agm033055151).

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 agm033055151
data_agm033055151
_cell_length_a     11.53384
_cell_length_b     11.53384
_cell_length_c     10.52496
_cell_angle_alpha  69.45242
_cell_angle_beta   110.54758
_cell_angle_gamma  156.21979
_cell_volume       527.00665
_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 0.00000 1.00000
  Cs2 Cs 0.83453 0.16547 0.66746 1.00000
  Cs3 Cs 0.16547 0.83453 0.33254 1.00000
  Ac1 Ac 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.83076 0.16924 0.16285 1.00000
  Nd2 Nd 0.16924 0.83076 0.83715 1.00000
  Te1 Te 0.34092 0.65908 0.37892 1.00000
  Te2 Te 0.67884 0.32116 0.05166 1.00000
  Te3 Te 0.65908 0.34092 0.62108 1.00000
  Te4 Te 0.01568 0.98432 0.73151 1.00000
  Te5 Te 0.98432 0.01568 0.26849 1.00000
  Te6 Te 0.32116 0.67884 0.94834 1.00000
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