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Ho7(MgIr)2

Alexandria ALEX

Alex-ID: agm003324734 · Space group: Cmmm (#65)

Basic Information

Formula
Ho7(MgIr)2
Alex-ID
agm003324734
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
319.57
ų
Cell a
6.8095
Å
Cell b
7.1591
Å
Cell c
6.8095
Å
α angle
90.00
°
β angle
105.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho7(MgIr)2
Ho
7.00 · 63.6%
Mg
2.00 · 18.2%
Ir
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1703
eV/atom
Formation energy
-0.2937
eV/atom
Corrected total energy
-56.1919
eV
Raw total energy
-56.1919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0626
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_244_spg65

Decomposition

Ho7Ir3 HoMg3 Ho4MgIr

Computed at

2022-01-29 11:13:41.423126

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: agm003324734).

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 agm003324734
data_agm003324734
_cell_length_a     6.80950
_cell_length_b     7.15909
_cell_length_c     6.80950
_cell_angle_alpha  89.99950
_cell_angle_beta   105.70383
_cell_angle_gamma  90.00050
_cell_volume       319.57075
_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
  Ho1 Ho 0.00001 0.24502 0.50000 1.00000
  Ho2 Ho 0.50000 0.75498 0.00001 1.00000
  Ho3 Ho 0.99999 0.75498 0.50000 1.00000
  Ho4 Ho 0.50000 0.24502 0.99999 1.00000
  Ho5 Ho 0.00000 0.00000 0.00000 1.00000
  Ho6 Ho 0.49999 0.76111 0.50001 1.00000
  Ho7 Ho 0.50001 0.23889 0.49999 1.00000
  Mg1 Mg 0.82660 0.50000 0.82660 1.00000
  Mg2 Mg 0.17340 0.50000 0.17340 1.00000
  Ir1 Ir 0.71575 0.00000 0.28425 1.00000
  Ir2 Ir 0.28425 1.00000 0.71575 1.00000
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