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RbPaTe2Br

Alexandria ALEX

Alex-ID: agm005000968 · Space group: P2_1/m (#11)

Basic Information

Formula
RbPaTe2Br
Alex-ID
agm005000968
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
422.79
ų
Cell a
4.4550
Å
Cell b
9.8127
Å
Cell c
10.0043
Å
α angle
104.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPaTe2Br
Rb
2.00 · 20.0%
Pa
2.00 · 20.0%
Te
4.00 · 40.0%
Br
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0602
eV/atom
Formation energy
-1.1500
eV/atom
Corrected total energy
-48.3452
eV
Raw total energy
-48.3452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
11.6445
Total magnetisation
2.0035
μB

Additional Information

Prototype ID

ABCD2_1570_spg11

Decomposition

PaTe2 RbBr

Computed at

2022-07-03 23:47:36.224592

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: agm005000968).

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 agm005000968
data_agm005000968
_cell_length_a     4.45503
_cell_length_b     9.81273
_cell_length_c     10.00428
_cell_angle_alpha  104.82429
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       422.79005
_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 0.25000 0.73506 0.32132 1.00000
  Rb2 Rb 0.75000 0.26494 0.67868 1.00000
  Pa1 Pa 0.25000 0.84222 0.83274 1.00000
  Pa2 Pa 0.75000 0.15778 0.16726 1.00000
  Te1 Te 0.75000 0.86817 0.63332 1.00000
  Te2 Te 0.75000 0.83204 0.04758 1.00000
  Te3 Te 0.25000 0.13183 0.36668 1.00000
  Te4 Te 0.25000 0.16796 0.95242 1.00000
  Br1 Br 0.25000 0.54700 0.75060 1.00000
  Br2 Br 0.75000 0.45300 0.24940 1.00000
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