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Pr2NdB6(Rh2C)3

Alexandria ALEX

Alex-ID: agm010899332 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pr2NdB6(Rh2C)3
Alex-ID
agm010899332
Elements
5
Sites
18
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
232.90
ų
Cell a
15.7353
Å
Cell b
15.7353
Å
Cell c
15.7353
Å
α angle
165.85
°
β angle
165.85
°
γ angle
20.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2NdB6(Rh2C)3
Pr
2.00 · 11.1%
Nd
1.00 · 5.6%
B
6.00 · 33.3%
Rh
6.00 · 33.3%
C
3.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5779
eV/atom
Corrected total energy
-136.5734
eV
Raw total energy
-136.5734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8527
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6E6_3_spg139

Decomposition

Pr2NdB6(Rh2C)3

Computed at

2024-11-21 19:40:54.923548

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: agm010899332).

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 agm010899332
data_agm010899332
_cell_length_a     15.73529
_cell_length_b     15.73529
_cell_length_c     15.73529
_cell_angle_alpha  165.84708
_cell_angle_beta   165.84708
_cell_angle_gamma  20.06681
_cell_volume       232.89971
_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
  Pr1 Pr 0.83346 0.83346 0.00000 1.00000
  Pr2 Pr 0.16654 0.16654 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  B1 B 0.38204 0.38204 0.00000 1.00000
  B2 B 0.71516 0.71516 0.00000 1.00000
  B3 B 0.04854 0.04854 0.00000 1.00000
  B4 B 0.95146 0.95146 0.00000 1.00000
  B5 B 0.28484 0.28484 0.00000 1.00000
  B6 B 0.61796 0.61796 0.00000 1.00000
  Rh1 Rh 0.41690 0.91690 0.50000 1.00000
  Rh2 Rh 0.75000 0.25000 0.50000 1.00000
  Rh3 Rh 0.08310 0.58310 0.50000 1.00000
  Rh4 Rh 0.91690 0.41690 0.50000 1.00000
  Rh5 Rh 0.25000 0.75000 0.50000 1.00000
  Rh6 Rh 0.58310 0.08310 0.50000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.33344 0.33344 0.00000 1.00000
  C3 C 0.66656 0.66656 0.00000 1.00000
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