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PaMn(H4Ir)2

Alexandria ALEX

Alex-ID: agm007182796 · Space group: P-1 (#2)

Basic Information

Formula
PaMn(H4Ir)2
Alex-ID
agm007182796
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
104.20
ų
Cell a
5.4312
Å
Cell b
4.7146
Å
Cell c
4.5756
Å
α angle
110.88
°
β angle
87.84
°
γ angle
74.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaMn(H4Ir)2
Pa
1.00 · 8.3%
Mn
1.00 · 8.3%
H
8.00 · 66.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1536
eV/atom
Formation energy
-0.1300
eV/atom
Corrected total energy
-63.8685
eV
Raw total energy
-63.8685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0190
eV
DOS at Fermi level
4.2265
Total magnetisation
3.2724
μB

Additional Information

Prototype ID

ABC2D8_184_spg1

Decomposition

MnH2 PaMnH6 PaIr3 H2

Computed at

2024-03-16 04:35:35.237320

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: agm007182796).

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 agm007182796
data_agm007182796
_cell_length_a     5.43120
_cell_length_b     4.71458
_cell_length_c     4.57555
_cell_angle_alpha  110.87792
_cell_angle_beta   87.84059
_cell_angle_gamma  74.28991
_cell_volume       104.19970
_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
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.22794 0.72741 0.53790 1.00000
  H2 H 0.59647 0.29427 0.05991 1.00000
  H3 H 0.77206 0.27259 0.46210 1.00000
  H4 H 0.90642 0.72231 0.19075 1.00000
  H5 H 0.09358 0.27769 0.80925 1.00000
  H6 H 0.15490 0.25414 0.29976 1.00000
  H7 H 0.84510 0.74586 0.70024 1.00000
  H8 H 0.40353 0.70573 0.94009 1.00000
  Ir1 Ir 0.25072 0.48712 0.13859 1.00000
  Ir2 Ir 0.74928 0.51288 0.86141 1.00000
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