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Rb2PaHgTe5

Alexandria ALEX

Alex-ID: agm005160227 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Rb2PaHgTe5
Alex-ID
agm005160227
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
753.96
ų
Cell a
4.4185
Å
Cell b
11.3106
Å
Cell c
15.3827
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2PaHgTe5
Rb
4.00 · 22.2%
Pa
2.00 · 11.1%
Hg
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0704
eV/atom
Formation energy
-0.6910
eV/atom
Corrected total energy
-67.4439
eV
Raw total energy
-67.4439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6305
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

Rb2Te5 PaTe3 Rb3PaTe4 HgTe

Computed at

2023-01-19 13:54:28.713988

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: agm005160227).

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 agm005160227
data_agm005160227
_cell_length_a     4.41854
_cell_length_b     11.31058
_cell_length_c     15.38272
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.26387
_cell_volume       753.96241
_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 0.86740 0.73481 0.82476 1.00000
  Rb2 Rb 0.12350 0.24700 0.69492 1.00000
  Rb3 Rb 0.13260 0.26519 0.32476 1.00000
  Rb4 Rb 0.87650 0.75300 0.19492 1.00000
  Pa1 Pa 0.79628 0.59256 0.51122 1.00000
  Pa2 Pa 0.20372 0.40744 0.01122 1.00000
  Hg1 Hg 0.55252 0.10504 0.93388 1.00000
  Hg2 Hg 0.44748 0.89496 0.43388 1.00000
  Te1 Te 0.33441 0.66882 0.01323 1.00000
  Te2 Te 0.69594 0.39189 0.87555 1.00000
  Te3 Te 0.49893 0.99785 0.77580 1.00000
  Te4 Te 0.29850 0.59701 0.64483 1.00000
  Te5 Te 0.93317 0.86634 0.54979 1.00000
  Te6 Te 0.66559 0.33118 0.51323 1.00000
  Te7 Te 0.30406 0.60811 0.37555 1.00000
  Te8 Te 0.50107 0.00215 0.27580 1.00000
  Te9 Te 0.70150 0.40299 0.14483 1.00000
  Te10 Te 0.06683 0.13366 0.04979 1.00000
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