Ac9(NiRh2)2

Alexandria ALEX

Alex-ID: agm005644396 · Space group: P-3c1 (#165)

Alexandria Database API

Basic Information

Formula

Ac9(NiRh2)2

Alex-ID

agm005644396

Elements

Sites

Space group

P-3c1 (#165)

Crystal system

trigonal

Volume

994.16

Å³

Cell a

7.4387

Cell b

7.4387

Cell c

20.7463

α angle

90.00

β angle

90.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ac9(NiRh2)2

18.00 · 60.0%

4.00 · 13.3%

8.00 · 26.7%

Energy & Stability

Energy above hull

0.0383

eV/atom

Formation energy

-0.4700

eV/atom

Corrected total energy

-169.9986

Raw total energy

-169.9986

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0242

DOS at Fermi level

18.8361

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B4C9_141_spg2

Decomposition

Ac8Rh5 AcNi Ac2Rh

Computed at

2023-06-15 17:19:22.252806

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: agm005644396).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005644396
data_agm005644396
_cell_length_a     7.43870
_cell_length_b     7.43867
_cell_length_c     20.74631
_cell_angle_alpha  89.99985
_cell_angle_beta   89.99992
_cell_angle_gamma  59.99781
_cell_volume       994.15573
_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 0.00020 0.32412 0.75000 1.00000
  Ac2 Ac 0.32466 0.67520 0.75000 1.00000
  Ac3 Ac 0.67573 0.99965 0.74999 1.00000
  Ac4 Ac 0.99980 0.67588 0.25000 1.00000
  Ac5 Ac 0.67534 0.32480 0.25000 1.00000
  Ac6 Ac 0.32427 0.00035 0.25001 1.00000
  Ac7 Ac 0.66719 0.99344 0.41704 1.00000
  Ac8 Ac 0.99329 0.33959 0.41701 1.00000
  Ac9 Ac 0.33936 0.66735 0.41702 1.00000
  Ac10 Ac 0.66045 0.00679 0.08299 1.00000
  Ac11 Ac 0.33264 0.66076 0.08296 1.00000
  Ac12 Ac 0.00659 0.33295 0.08298 1.00000
  Ac13 Ac 0.33281 0.00656 0.58296 1.00000
  Ac14 Ac 0.00671 0.66041 0.58299 1.00000
  Ac15 Ac 0.66064 0.33265 0.58298 1.00000
  Ac16 Ac 0.33955 0.99321 0.91701 1.00000
  Ac17 Ac 0.66736 0.33924 0.91704 1.00000
  Ac18 Ac 0.99341 0.66705 0.91702 1.00000
  Ni1 Ni 0.99983 0.00028 0.33494 1.00000
  Ni2 Ni 0.99983 0.00033 0.16501 1.00000
  Ni3 Ni 0.00017 0.99972 0.66506 1.00000
  Ni4 Ni 0.00017 0.99967 0.83499 1.00000
  Rh1 Rh 0.33336 0.33333 0.99821 1.00000
  Rh2 Rh 0.33334 0.33336 0.49820 1.00000
  Rh3 Rh 0.66664 0.66667 0.00179 1.00000
  Rh4 Rh 0.33316 0.33365 0.16940 1.00000
  Rh5 Rh 0.66666 0.66664 0.50180 1.00000
  Rh6 Rh 0.66651 0.66694 0.33057 1.00000
  Rh7 Rh 0.33349 0.33306 0.66943 1.00000
  Rh8 Rh 0.66684 0.66635 0.83060 1.00000

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