Pr2(In3Ir)3

Alexandria ALEX

Alex-ID: agm024707686 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Pr2(In3Ir)3

Alex-ID

agm024707686

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

616.77

Å³

Cell a

8.2816

Cell b

8.2816

Cell c

11.4549

α angle

68.67

β angle

68.67

γ angle

59.87

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr2(In3Ir)3

4.00 · 14.3%

18.00 · 64.3%

6.00 · 21.4%

Energy & Stability

Energy above hull

0.0093

eV/atom

Formation energy

-0.3619

eV/atom

Corrected total energy

-132.2879

Raw total energy

-132.2879

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0001

DOS at Fermi level

14.4019

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C9_16_spg15

Decomposition

Pr2In13Ir6 PrIn5Ir PrIr2

Computed at

2024-09-26 10:11:17.014410

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: agm024707686).

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 agm024707686
data_agm024707686
_cell_length_a     8.28165
_cell_length_b     8.28165
_cell_length_c     11.45492
_cell_angle_alpha  68.67453
_cell_angle_beta   68.67453
_cell_angle_gamma  59.87008
_cell_volume       616.76753
_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 0.75149 0.58576 0.74983 1.00000
  Pr2 Pr 0.24851 0.41424 0.25017 1.00000
  Pr3 Pr 0.41424 0.24851 0.75017 1.00000
  Pr4 Pr 0.58576 0.75149 0.24983 1.00000
  In1 In 0.08088 0.70037 0.74883 1.00000
  In2 In 0.91912 0.29963 0.25117 1.00000
  In3 In 0.29963 0.91912 0.75117 1.00000
  In4 In 0.70037 0.08088 0.24883 1.00000
  In5 In 0.36480 0.51875 0.92365 1.00000
  In6 In 0.63520 0.48125 0.07635 1.00000
  In7 In 0.48125 0.63520 0.57635 1.00000
  In8 In 0.51875 0.36480 0.42365 1.00000
  In9 In 0.86068 0.13932 0.75000 1.00000
  In10 In 0.13932 0.86068 0.25000 1.00000
  In11 In 0.01902 0.19269 0.93902 1.00000
  In12 In 0.98098 0.80731 0.06098 1.00000
  In13 In 0.80731 0.98098 0.56098 1.00000
  In14 In 0.19269 0.01902 0.43902 1.00000
  In15 In 0.14045 0.31362 0.57557 1.00000
  In16 In 0.85955 0.68638 0.42443 1.00000
  In17 In 0.68638 0.85955 0.92443 1.00000
  In18 In 0.31362 0.14045 0.07557 1.00000
  Ir1 Ir 0.00000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
  Ir3 Ir 0.83039 0.33900 0.49917 1.00000
  Ir4 Ir 0.16961 0.66100 0.50083 1.00000
  Ir5 Ir 0.66100 0.16961 0.00083 1.00000
  Ir6 Ir 0.33900 0.83039 0.99917 1.00000

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