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Mg3As2(H2Ir)2

Alexandria ALEX

Alex-ID: agm006255208 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg3As2(H2Ir)2
Alex-ID
agm006255208
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
146.96
ų
Cell a
11.5467
Å
Cell b
11.5467
Å
Cell c
11.5467
Å
α angle
162.00
°
β angle
162.00
°
γ angle
25.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3As2(H2Ir)2
Mg
3.00 · 27.3%
As
2.00 · 18.2%
H
4.00 · 36.4%
Ir
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2286
eV/atom
Formation energy
-0.2459
eV/atom
Corrected total energy
-47.4692
eV
Raw total energy
-47.4692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1058
eV
DOS at Fermi level
3.8175
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_69_spg139

Decomposition

Mg3H5Ir2 Mg2H5Ir Mg3As2 As2Ir

Computed at

2024-02-21 04:41:01

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: agm006255208).

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 agm006255208
data_agm006255208
_cell_length_a     11.54668
_cell_length_b     11.54668
_cell_length_c     11.54668
_cell_angle_alpha  162.00010
_cell_angle_beta   162.00010
_cell_angle_gamma  25.56264
_cell_volume       146.95850
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.20492 0.20492 0.00000 1.00000
  Mg3 Mg 0.79508 0.79508 0.00000 1.00000
  As1 As 0.32875 0.32875 0.00000 1.00000
  As2 As 0.67125 0.67125 0.00000 1.00000
  H1 H 0.43427 0.93427 0.50000 1.00000
  H2 H 0.93427 0.43427 0.50000 1.00000
  H3 H 0.06573 0.56573 0.50000 1.00000
  H4 H 0.56573 0.06573 0.50000 1.00000
  Ir1 Ir 0.43841 0.43841 0.00000 1.00000
  Ir2 Ir 0.56159 0.56159 0.00000 1.00000
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