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HEAS Data Platform · Materials Science Database

Ir7W

Alexandria ALEX

Alex-ID: agm007901403 · Space group: C2/m (#12)

Basic Information

Formula
Ir7W
Alex-ID
agm007901403
Elements
2
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
117.52
ų
Cell a
4.7576
Å
Cell b
4.7576
Å
Cell c
7.7720
Å
α angle
65.97
°
β angle
65.97
°
γ angle
48.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir7W
Ir
7.00 · 87.5%
W
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0559
eV/atom
Formation energy
-0.1200
eV/atom
Corrected total energy
-75.9399
eV
Raw total energy
-75.9399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7_21_spg12

Decomposition

Ir8W Ir3W

Computed at

2024-03-19 06:13:17

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: agm007901403).

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 agm007901403
data_agm007901403
_cell_length_a     4.75758
_cell_length_b     4.75758
_cell_length_c     7.77199
_cell_angle_alpha  65.97300
_cell_angle_beta   65.97300
_cell_angle_gamma  48.28861
_cell_volume       117.52445
_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 0.25159 0.25159 0.12382 1.00000
  Ir2 Ir 0.49859 0.49859 0.24704 1.00000
  Ir3 Ir 0.75264 0.75264 0.37231 1.00000
  Ir4 Ir 0.00000 0.00000 0.50000 1.00000
  Ir5 Ir 0.24736 0.24736 0.62769 1.00000
  Ir6 Ir 0.50141 0.50141 0.75296 1.00000
  Ir7 Ir 0.74841 0.74841 0.87618 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
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