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PaTeRhN

Alexandria ALEX

Alex-ID: agm005217062 · Space group: R-3m (#166)

Basic Information

Formula
PaTeRhN
Alex-ID
agm005217062
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
174.20
ų
Cell a
4.0524
Å
Cell b
4.0524
Å
Cell c
12.4699
Å
α angle
80.65
°
β angle
80.65
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTeRhN
Pa
2.00 · 25.0%
Te
2.00 · 25.0%
Rh
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2541
eV/atom
Formation energy
-1.0398
eV/atom
Corrected total energy
-64.2067
eV
Raw total energy
-64.2067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
3.9253
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1526_spg166

Decomposition

Te8Rh9 PaTeN Pa3TeN4 PaRh3

Computed at

2022-07-10 15:58:22.682875

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: agm005217062).

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 agm005217062
data_agm005217062
_cell_length_a     4.05242
_cell_length_b     4.05242
_cell_length_c     12.46993
_cell_angle_alpha  80.64867
_cell_angle_beta   80.64867
_cell_angle_gamma  60.00000
_cell_volume       174.19773
_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
  Pa1 Pa 0.12780 0.12780 0.61660 1.00000
  Pa2 Pa 0.87220 0.87220 0.38340 1.00000
  Te1 Te 0.71777 0.71777 0.84670 1.00000
  Te2 Te 0.28223 0.28223 0.15330 1.00000
  Rh1 Rh 0.58841 0.58841 0.23478 1.00000
  Rh2 Rh 0.41159 0.41159 0.76522 1.00000
  N1 N 0.81225 0.81225 0.56326 1.00000
  N2 N 0.18775 0.18775 0.43674 1.00000
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