La9(IrRh2)2

Alexandria ALEX

Alex-ID: agm005644963 · Space group: P-3c1 (#165)

Alexandria Database API

Basic Information

Formula

La9(IrRh2)2

Alex-ID

agm005644963

Elements

Sites

Space group

P-3c1 (#165)

Crystal system

trigonal

Volume

894.41

Å³

Cell a

7.1968

Cell b

7.1967

Cell c

19.9404

α angle

90.00

β angle

90.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

La9(IrRh2)2

18.00 · 60.0%

4.00 · 13.3%

8.00 · 26.7%

Energy & Stability

Energy above hull

0.0245

eV/atom

Formation energy

-0.6646

eV/atom

Corrected total energy

-202.8865

Raw total energy

-202.8865

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0328

DOS at Fermi level

14.1954

Total magnetisation

0.0001

μB

Additional Information

Prototype ID

A2B4C9_141_spg2

Decomposition

La5Ir3 La4Rh3 La2Ir

Computed at

2023-06-15 17:51:03.436078

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: agm005644963).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005644963
data_agm005644963
_cell_length_a     7.19679
_cell_length_b     7.19675
_cell_length_c     19.94042
_cell_angle_alpha  89.99730
_cell_angle_beta   90.00006
_cell_angle_gamma  59.99935
_cell_volume       894.41132
_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
  La1 La 0.00010 0.33471 0.75000 1.00000
  La2 La 0.33482 0.66525 0.75000 1.00000
  La3 La 0.66538 1.00000 0.75000 1.00000
  La4 La 0.99990 0.66529 0.25000 1.00000
  La5 La 0.66518 0.33475 0.25000 1.00000
  La6 La 0.33462 0.00000 0.25000 1.00000
  La7 La 0.66748 0.00320 0.41636 1.00000
  La8 La 0.00312 0.32929 0.41635 1.00000
  La9 La 0.32920 0.66759 0.41636 1.00000
  La10 La 0.67064 0.99682 0.08362 1.00000
  La11 La 0.33242 0.67070 0.08363 1.00000
  La12 La 0.99680 0.33244 0.08363 1.00000
  La13 La 0.33252 0.99680 0.58364 1.00000
  La14 La 0.99688 0.67071 0.58365 1.00000
  La15 La 0.67080 0.33241 0.58364 1.00000
  La16 La 0.32936 0.00318 0.91638 1.00000
  La17 La 0.66758 0.32930 0.91637 1.00000
  La18 La 0.00320 0.66756 0.91637 1.00000
  Ir1 Ir 0.99992 0.00001 0.33192 1.00000
  Ir2 Ir 0.99993 0.00001 0.16806 1.00000
  Ir3 Ir 0.00008 0.99999 0.66808 1.00000
  Ir4 Ir 0.00007 0.99999 0.83194 1.00000
  Rh1 Rh 0.33333 0.33336 0.00331 1.00000
  Rh2 Rh 0.33331 0.33336 0.50333 1.00000
  Rh3 Rh 0.66667 0.66664 0.99669 1.00000
  Rh4 Rh 0.33322 0.33336 0.16302 1.00000
  Rh5 Rh 0.66669 0.66664 0.49667 1.00000
  Rh6 Rh 0.66656 0.66667 0.33697 1.00000
  Rh7 Rh 0.33344 0.33333 0.66303 1.00000
  Rh8 Rh 0.66678 0.66664 0.83698 1.00000

Get direct link