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Ca2H4Ir

Alexandria ALEX

Alex-ID: agm005859639 · Space group: Pmmn (#59)

Basic Information

Formula
Ca2H4Ir
Alex-ID
agm005859639
Elements
3
Sites
14
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
194.64
ų
Cell a
4.8978
Å
Cell b
5.3850
Å
Cell c
7.3797
Å
α angle
90.00
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2H4Ir
Ca
4.00 · 28.6%
H
8.00 · 57.1%
Ir
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0678
eV/atom
Formation energy
-0.6044
eV/atom
Corrected total energy
-60.1095
eV
Raw total energy
-60.1095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6321
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1120_spg11

Decomposition

Ca2H5Ir Ca3Ir CaIr2

Computed at

2023-07-10 08:56:44.590946

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: agm005859639).

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 agm005859639
data_agm005859639
_cell_length_a     4.89783
_cell_length_b     5.38505
_cell_length_c     7.37968
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00833
_cell_angle_gamma  90.00000
_cell_volume       194.63944
_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
  Ca1 Ca 0.76346 0.75000 0.00690 1.00000
  Ca2 Ca 0.23654 0.25000 0.99310 1.00000
  Ca3 Ca 0.23650 0.25000 0.50686 1.00000
  Ca4 Ca 0.76350 0.75000 0.49314 1.00000
  H1 H 0.36725 0.45143 0.25000 1.00000
  H2 H 0.26085 0.75000 0.02025 1.00000
  H3 H 0.73915 0.25000 0.97975 1.00000
  H4 H 0.36725 0.04857 0.25000 1.00000
  H5 H 0.73906 0.25000 0.52026 1.00000
  H6 H 0.63275 0.95143 0.75000 1.00000
  H7 H 0.63275 0.54857 0.75000 1.00000
  H8 H 0.26094 0.75000 0.47974 1.00000
  Ir1 Ir 0.27329 0.75000 0.24999 1.00000
  Ir2 Ir 0.72671 0.25000 0.75001 1.00000
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