Navigation

HEAS Data Platform · Materials Science Database

NaTe8Rh5

Alexandria ALEX

Alex-ID: agm006116066 · Space group: Cm (#8)

Basic Information

Formula
NaTe8Rh5
Alex-ID
agm006116066
Elements
3
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
351.91
ų
Cell a
4.0396
Å
Cell b
8.8698
Å
Cell c
10.3399
Å
α angle
104.13
°
β angle
101.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTe8Rh5
Na
1.00 · 7.1%
Te
8.00 · 57.1%
Rh
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-0.4147
eV/atom
Corrected total energy
-69.0159
eV
Raw total energy
-69.0159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0518
eV
DOS at Fermi level
8.7151
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_116_spg12

Decomposition

Na2Te Te8Rh9 Te2Rh

Computed at

2023-08-11 05:26:23.380869

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: agm006116066).

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 agm006116066
data_agm006116066
_cell_length_a     4.03958
_cell_length_b     8.86981
_cell_length_c     10.33989
_cell_angle_alpha  104.13135
_cell_angle_beta   101.26278
_cell_angle_gamma  90.00186
_cell_volume       351.90786
_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
  Na1 Na 0.49854 0.49846 0.99707 1.00000
  Te1 Te 0.23510 0.14570 0.47020 1.00000
  Te2 Te 0.76377 0.85240 0.52756 1.00000
  Te3 Te 0.17674 0.48759 0.35346 1.00000
  Te4 Te 0.82484 0.51140 0.64969 1.00000
  Te5 Te 0.08535 0.81400 0.17070 1.00000
  Te6 Te 0.91404 0.18138 0.82808 1.00000
  Te7 Te 0.43287 0.83830 0.86575 1.00000
  Te8 Te 0.56725 0.17448 0.13451 1.00000
  Rh1 Rh 0.29819 0.68495 0.59636 1.00000
  Rh2 Rh 0.70308 0.31199 0.40617 1.00000
  Rh3 Rh 0.34216 0.02270 0.68432 1.00000
  Rh4 Rh 0.65597 0.97490 0.31194 1.00000
  Rh5 Rh 0.00209 0.00176 0.00418 1.00000
Get direct link