Navigation

HEAS Data Platform · Materials Science Database

Ir2W3

Alexandria ALEX

Alex-ID: agm006216645 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
Ir2W3
Alex-ID
agm006216645
Elements
2
Sites
30
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
473.20
ų
Cell a
9.6282
Å
Cell b
9.6282
Å
Cell c
5.1045
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir2W3
Ir
12.00 · 40.0%
W
18.00 · 60.0%

Energy & Stability

Energy above hull
0.3140
eV/atom
Formation energy
0.0736
eV/atom
Corrected total energy
-337.2816
eV
Raw total energy
-337.2816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.3452
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_4309_spg136

Decomposition

IrW W

Computed at

2023-12-02 17:13:37.026306

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: agm006216645).

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 agm006216645
data_agm006216645
_cell_length_a     9.62821
_cell_length_b     9.62821
_cell_length_c     5.10447
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       473.19693
_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
  Ir1 Ir 0.40252 0.59748 0.00000 1.00000
  Ir2 Ir 0.59748 0.40252 0.00000 1.00000
  Ir3 Ir 0.90252 0.90252 0.50000 1.00000
  Ir4 Ir 0.09748 0.09748 0.50000 1.00000
  Ir5 Ir 0.13555 0.53289 0.00000 1.00000
  Ir6 Ir 0.86445 0.46711 0.00000 1.00000
  Ir7 Ir 0.96711 0.63555 0.50000 1.00000
  Ir8 Ir 0.03289 0.36445 0.50000 1.00000
  Ir9 Ir 0.36445 0.03289 0.50000 1.00000
  Ir10 Ir 0.63555 0.96711 0.50000 1.00000
  Ir11 Ir 0.53289 0.13555 0.00000 1.00000
  Ir12 Ir 0.46711 0.86445 0.00000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  W2 W 0.50000 0.50000 0.50000 1.00000
  W3 W 0.05582 0.26335 0.00000 1.00000
  W4 W 0.94418 0.73665 0.00000 1.00000
  W5 W 0.23665 0.55582 0.50000 1.00000
  W6 W 0.76335 0.44418 0.50000 1.00000
  W7 W 0.44418 0.76335 0.50000 1.00000
  W8 W 0.55582 0.23665 0.50000 1.00000
  W9 W 0.26335 0.05582 0.00000 1.00000
  W10 W 0.73665 0.94418 0.00000 1.00000
  W11 W 0.30641 0.30641 0.24889 1.00000
  W12 W 0.69359 0.69359 0.24889 1.00000
  W13 W 0.19359 0.80641 0.74889 1.00000
  W14 W 0.80641 0.19359 0.74889 1.00000
  W15 W 0.19359 0.80641 0.25111 1.00000
  W16 W 0.80641 0.19359 0.25111 1.00000
  W17 W 0.30641 0.30641 0.75111 1.00000
  W18 W 0.69359 0.69359 0.75111 1.00000
Get direct link