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Rb2Pr4Cu4Te9

Alexandria ALEX

Alex-ID: agm009586402 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Pr4Cu4Te9
Alex-ID
agm009586402
Elements
4
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
608.01
ų
Cell a
8.1758
Å
Cell b
8.1758
Å
Cell c
18.1346
Å
α angle
72.42
°
β angle
72.42
°
γ angle
31.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Pr4Cu4Te9
Rb
2.00 · 10.5%
Pr
4.00 · 21.1%
Cu
4.00 · 21.1%
Te
9.00 · 47.4%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-0.9707
eV/atom
Corrected total energy
-84.4294
eV
Raw total energy
-84.4294
eV

Electronic Structure

Indirect band gap
0.2458
eV
Direct band gap
0.5275
eV
DOS at Fermi level
0.3886
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C4D9_0_spg5

Decomposition

Pr2Te5 RbPrTe2 Cu

Computed at

2024-03-04 14:06:10.142848

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: agm009586402).

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 agm009586402
data_agm009586402
_cell_length_a     8.17577
_cell_length_b     8.17577
_cell_length_c     18.13458
_cell_angle_alpha  72.42281
_cell_angle_beta   72.42281
_cell_angle_gamma  31.89219
_cell_volume       608.01261
_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 0.03148 0.03148 0.22954 1.00000
  Rb2 Rb 0.96852 0.96852 0.77046 1.00000
  Pr1 Pr 0.22898 0.22898 0.40030 1.00000
  Pr2 Pr 0.34423 0.34423 0.05632 1.00000
  Pr3 Pr 0.65577 0.65577 0.94368 1.00000
  Pr4 Pr 0.77102 0.77102 0.59970 1.00000
  Cu1 Cu 0.42107 0.42107 0.47800 1.00000
  Cu2 Cu 0.75890 0.75890 0.23069 1.00000
  Cu3 Cu 0.24110 0.24110 0.76931 1.00000
  Cu4 Cu 0.57893 0.57893 0.52200 1.00000
  Te1 Te 0.87144 0.87144 0.42129 1.00000
  Te2 Te 0.60056 0.60056 0.37113 1.00000
  Te3 Te 0.35002 0.35002 0.22604 1.00000
  Te4 Te 0.69592 0.69592 0.10855 1.00000
  Te5 Te 0.00000 0.00000 0.00000 1.00000
  Te6 Te 0.30408 0.30408 0.89145 1.00000
  Te7 Te 0.64998 0.64998 0.77396 1.00000
  Te8 Te 0.39944 0.39944 0.62887 1.00000
  Te9 Te 0.12856 0.12856 0.57871 1.00000
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