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Nd2B7Rh12

Alexandria ALEX

Alex-ID: agm005665161 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Nd2B7Rh12
Alex-ID
agm005665161
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
271.56
ų
Cell a
3.8964
Å
Cell b
8.9710
Å
Cell c
8.9710
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2B7Rh12
Nd
2.00 · 9.5%
B
7.00 · 33.3%
Rh
12.00 · 57.1%

Energy & Stability

Energy above hull
0.1206
eV/atom
Formation energy
-0.4272
eV/atom
Corrected total energy
-153.4754
eV
Raw total energy
-153.4754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_1_spg174

Decomposition

BRh2 Nd2(B2Rh3)3 Rh

Computed at

2023-06-21 06:24:17.816084

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: agm005665161).

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 agm005665161
data_agm005665161
_cell_length_a     3.89639
_cell_length_b     8.97097
_cell_length_c     8.97097
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       271.56368
_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
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.66667 0.33333 1.00000
  B1 B 0.00000 0.33333 0.66667 1.00000
  B2 B 0.00000 0.00853 0.76438 1.00000
  B3 B 0.00000 0.75584 0.99147 1.00000
  B4 B 0.00000 0.23562 0.24416 1.00000
  B5 B 0.50000 0.61846 0.56583 1.00000
  B6 B 0.50000 0.94737 0.38154 1.00000
  B7 B 0.50000 0.43417 0.05263 1.00000
  Rh1 Rh 0.50000 0.88691 0.61810 1.00000
  Rh2 Rh 0.50000 0.73119 0.11309 1.00000
  Rh3 Rh 0.50000 0.38190 0.26881 1.00000
  Rh4 Rh 0.50000 0.24962 0.79382 1.00000
  Rh5 Rh 0.50000 0.54419 0.75038 1.00000
  Rh6 Rh 0.50000 0.20618 0.45581 1.00000
  Rh7 Rh 0.00000 0.06650 0.56615 1.00000
  Rh8 Rh 0.00000 0.49965 0.93350 1.00000
  Rh9 Rh 0.00000 0.43385 0.50035 1.00000
  Rh10 Rh 0.00000 0.75787 0.73779 1.00000
  Rh11 Rh 0.00000 0.97992 0.24213 1.00000
  Rh12 Rh 0.00000 0.26221 0.02008 1.00000
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