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MnCu(H3Ir)2

Alexandria ALEX

Alex-ID: agm007882298 · Space group: C2/c (#15)

Basic Information

Formula
MnCu(H3Ir)2
Alex-ID
agm007882298
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
180.87
ų
Cell a
6.6513
Å
Cell b
6.6513
Å
Cell c
4.4290
Å
α angle
75.42
°
β angle
75.42
°
γ angle
95.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCu(H3Ir)2
Mn
2.00 · 10.0%
Cu
2.00 · 10.0%
H
12.00 · 60.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1080
eV/atom
Formation energy
0.0324
eV/atom
Corrected total energy
-100.3324
eV
Raw total energy
-100.3324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0369
eV
DOS at Fermi level
3.0345
Total magnetisation
8.7799
μB

Additional Information

Prototype ID

ABC2D6_421_spg15

Decomposition

CuH6Ir CuH4 Mn3Ir5 H2

Computed at

2024-05-29 07:43:34.904149

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: agm007882298).

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 agm007882298
data_agm007882298
_cell_length_a     6.65134
_cell_length_b     6.65134
_cell_length_c     4.42902
_cell_angle_alpha  75.42341
_cell_angle_beta   75.42341
_cell_angle_gamma  95.48225
_cell_volume       180.87062
_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
  Mn1 Mn 0.88838 0.11162 0.25000 1.00000
  Mn2 Mn 0.11162 0.88838 0.75000 1.00000
  Cu1 Cu 0.30248 0.69752 0.25000 1.00000
  Cu2 Cu 0.69752 0.30248 0.75000 1.00000
  H1 H 0.49722 0.96269 0.24142 1.00000
  H2 H 0.03731 0.50278 0.25858 1.00000
  H3 H 0.50278 0.03731 0.75858 1.00000
  H4 H 0.96269 0.49722 0.74142 1.00000
  H5 H 0.30205 0.16491 0.45908 1.00000
  H6 H 0.83509 0.69795 0.04092 1.00000
  H7 H 0.69795 0.83509 0.54092 1.00000
  H8 H 0.16491 0.30205 0.95908 1.00000
  H9 H 0.46424 0.32784 0.98787 1.00000
  H10 H 0.67216 0.53576 0.51213 1.00000
  H11 H 0.53576 0.67216 0.01213 1.00000
  H12 H 0.32784 0.46424 0.48787 1.00000
  Ir1 Ir 0.09654 0.30516 0.59780 1.00000
  Ir2 Ir 0.69484 0.90346 0.90220 1.00000
  Ir3 Ir 0.90346 0.69484 0.40220 1.00000
  Ir4 Ir 0.30516 0.09654 0.09780 1.00000
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