Mo5(IrPt2)2

Alexandria ALEX

Alex-ID: agm005671447 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Mo5(IrPt2)2

Alex-ID

agm005671447

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

349.60

Å³

Cell a

3.9702

Cell b

6.1136

Cell c

14.4032

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mo5(IrPt2)2

10.00 · 45.5%

4.00 · 18.2%

8.00 · 36.4%

Energy & Stability

Energy above hull

0.2608

eV/atom

Formation energy

-0.0770

eV/atom

Corrected total energy

-194.1525

Raw total energy

-194.1525

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0069

DOS at Fermi level

19.5967

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B4C5_653_spg55

Decomposition

Mo2IrPt MoPt2

Computed at

2023-06-22 04:00:30.727755

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: agm005671447).

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 agm005671447
data_agm005671447
_cell_length_a     3.97018
_cell_length_b     6.11362
_cell_length_c     14.40323
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       349.59813
_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
  Mo1 Mo 0.00000 0.50000 0.00000 1.00000
  Mo2 Mo 0.00000 0.00000 0.50000 1.00000
  Mo3 Mo 0.00000 0.29451 0.18729 1.00000
  Mo4 Mo 0.00000 0.70549 0.81271 1.00000
  Mo5 Mo 0.00000 0.79451 0.31271 1.00000
  Mo6 Mo 0.00000 0.20549 0.68729 1.00000
  Mo7 Mo 0.00000 0.40450 0.40824 1.00000
  Mo8 Mo 0.00000 0.59550 0.59176 1.00000
  Mo9 Mo 0.00000 0.90450 0.09176 1.00000
  Mo10 Mo 0.00000 0.09550 0.90824 1.00000
  Ir1 Ir 0.50000 0.48963 0.29282 1.00000
  Ir2 Ir 0.50000 0.51037 0.70718 1.00000
  Ir3 Ir 0.50000 0.98963 0.20718 1.00000
  Ir4 Ir 0.50000 0.01037 0.79282 1.00000
  Pt1 Pt 0.50000 0.30122 0.54654 1.00000
  Pt2 Pt 0.50000 0.69878 0.45346 1.00000
  Pt3 Pt 0.50000 0.80122 0.95346 1.00000
  Pt4 Pt 0.50000 0.19878 0.04654 1.00000
  Pt5 Pt 0.50000 0.39828 0.87905 1.00000
  Pt6 Pt 0.50000 0.60172 0.12095 1.00000
  Pt7 Pt 0.50000 0.89828 0.62095 1.00000
  Pt8 Pt 0.50000 0.10172 0.37905 1.00000

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