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Rb2PmInTe4

Alexandria ALEX

Alex-ID: agm004870565 · Space group: Imma (#74)

Basic Information

Formula
Rb2PmInTe4
Alex-ID
agm004870565
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
613.13
ų
Cell a
9.5607
Å
Cell b
9.5607
Å
Cell c
9.5762
Å
α angle
120.04
°
β angle
120.04
°
γ angle
90.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2PmInTe4
Rb
4.00 · 25.0%
Pm
2.00 · 12.5%
In
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1321
eV/atom
Formation energy
-0.9230
eV/atom
Corrected total energy
-58.8124
eV
Raw total energy
-58.8124
eV

Electronic Structure

Indirect band gap
0.0880
eV
Direct band gap
0.0880
eV
DOS at Fermi level
3.6664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

RbInTe2 RbPmTe2

Computed at

2022-07-19 12:31:33.434091

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: agm004870565).

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 agm004870565
data_agm004870565
_cell_length_a     9.56071
_cell_length_b     9.56071
_cell_length_c     9.57616
_cell_angle_alpha  120.04222
_cell_angle_beta   120.04230
_cell_angle_gamma  90.89681
_cell_volume       613.12505
_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 0.00000 0.00000 1.00000
  Rb2 Rb 0.50000 0.00000 0.50000 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.50000 0.50000 1.00000 1.00000
  Pm1 Pm 0.00000 0.50000 0.00001 1.00000
  Pm2 Pm 1.00000 0.50000 0.49999 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.99999 0.00000 1.00000 1.00000
  Te1 Te 0.20756 0.73813 0.97277 1.00000
  Te2 Te 0.76186 0.29244 0.52723 1.00000
  Te3 Te 0.23813 0.70755 0.47277 1.00000
  Te4 Te 0.79245 0.26187 0.02723 1.00000
  Te5 Te 0.76382 0.73684 0.95923 1.00000
  Te6 Te 0.76316 0.73618 0.54077 1.00000
  Te7 Te 0.23684 0.26383 0.45923 1.00000
  Te8 Te 0.23617 0.26316 0.04077 1.00000
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