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Ac2NiPRh6

Alexandria ALEX

Alex-ID: agm004931433 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ac2NiPRh6
Alex-ID
agm004931433
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
194.73
ų
Cell a
6.1468
Å
Cell b
6.9215
Å
Cell c
6.9166
Å
α angle
52.89
°
β angle
63.52
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2NiPRh6
Ac
2.00 · 20.0%
Ni
1.00 · 10.0%
P
1.00 · 10.0%
Rh
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1437
eV/atom
Formation energy
-0.4848
eV/atom
Corrected total energy
-68.3677
eV
Raw total energy
-68.3677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_413_spg2

Decomposition

AcNi2Rh3 AcRh3 AcPRh3

Computed at

2022-08-01 14:10:21.657543

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: agm004931433).

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 agm004931433
data_agm004931433
_cell_length_a     6.14682
_cell_length_b     6.92154
_cell_length_c     6.91658
_cell_angle_alpha  52.89236
_cell_angle_beta   63.51798
_cell_angle_gamma  89.92178
_cell_volume       194.73047
_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
  Ac1 Ac 0.72507 0.27392 0.54903 1.00000
  Ac2 Ac 0.27493 0.72608 0.45097 1.00000
  Ni1 Ni 1.00000 1.00000 0.00000 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.25390 0.18387 0.49143 1.00000
  Rh2 Rh 0.81475 0.74576 0.93041 1.00000
  Rh3 Rh 0.25392 0.74539 0.92981 1.00000
  Rh4 Rh 0.74608 0.25460 0.07019 1.00000
  Rh5 Rh 0.18525 0.25423 0.06959 1.00000
  Rh6 Rh 0.74610 0.81612 0.50857 1.00000
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