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Rb3Ac(NdTe3)2

Alexandria ALEX

Alex-ID: agm028066743 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Ac(NdTe3)2
Alex-ID
agm028066743
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
498.74
ų
Cell a
11.2116
Å
Cell b
11.2116
Å
Cell c
10.1870
Å
α angle
71.40
°
β angle
108.60
°
γ angle
155.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ac(NdTe3)2
Rb
3.00 · 25.0%
Ac
1.00 · 8.3%
Nd
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-1.4320
eV/atom
Corrected total energy
-52.5898
eV
Raw total energy
-52.5898
eV

Electronic Structure

Indirect band gap
1.4837
eV
Direct band gap
1.5927
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

RbNdTe2 RbAcTe2

Computed at

2025-01-06 22:13:34

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: agm028066743).

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 agm028066743
data_agm028066743
_cell_length_a     11.21158
_cell_length_b     11.21158
_cell_length_c     10.18705
_cell_angle_alpha  71.39741
_cell_angle_beta   108.60259
_cell_angle_gamma  155.66662
_cell_volume       498.74242
_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
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.83446 0.16554 0.66751 1.00000
  Rb3 Rb 0.16554 0.83446 0.33249 1.00000
  Ac1 Ac 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.83095 0.16905 0.16301 1.00000
  Nd2 Nd 0.16905 0.83095 0.83699 1.00000
  Te1 Te 0.33879 0.66121 0.38481 1.00000
  Te2 Te 0.67668 0.32332 0.05713 1.00000
  Te3 Te 0.66121 0.33879 0.61519 1.00000
  Te4 Te 0.01299 0.98701 0.73724 1.00000
  Te5 Te 0.98701 0.01299 0.26276 1.00000
  Te6 Te 0.32332 0.67668 0.94287 1.00000
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