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Rb3Ac2PmTe6

Alexandria ALEX

Alex-ID: agm034369334 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Ac2PmTe6
Alex-ID
agm034369334
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
513.60
ų
Cell a
11.2901
Å
Cell b
11.2901
Å
Cell c
10.2368
Å
α angle
72.09
°
β angle
107.91
°
γ angle
155.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ac2PmTe6
Rb
3.00 · 25.0%
Ac
2.00 · 16.7%
Pm
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-1.4595
eV/atom
Corrected total energy
-52.2342
eV
Raw total energy
-52.2342
eV

Electronic Structure

Indirect band gap
1.6790
eV
Direct band gap
1.7826
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

RbPmTe2 RbAcTe2

Computed at

2025-02-26 00:47:15

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: agm034369334).

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 agm034369334
data_agm034369334
_cell_length_a     11.29007
_cell_length_b     11.29007
_cell_length_c     10.23679
_cell_angle_alpha  72.09263
_cell_angle_beta   107.90737
_cell_angle_gamma  155.50120
_cell_volume       513.60159
_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 0.83204 0.16796 0.66578 1.00000
  Rb3 Rb 0.16796 0.83204 0.33422 1.00000
  Ac1 Ac 0.83583 0.16417 0.17048 1.00000
  Ac2 Ac 0.16417 0.83583 0.82952 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.34711 0.65289 0.40356 1.00000
  Te2 Te 0.67501 0.32499 0.06399 1.00000
  Te3 Te 0.65289 0.34711 0.59644 1.00000
  Te4 Te 0.00529 0.99471 0.71536 1.00000
  Te5 Te 0.99471 0.00529 0.28464 1.00000
  Te6 Te 0.32499 0.67501 0.93601 1.00000
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