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ThZn(H4Ir)2

Alexandria ALEX

Alex-ID: agm004875893 · Space group: C2/m (#12)

Basic Information

Formula
ThZn(H4Ir)2
Alex-ID
agm004875893
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
104.12
ų
Cell a
4.3405
Å
Cell b
4.6157
Å
Cell c
6.4969
Å
α angle
67.33
°
β angle
70.49
°
γ angle
61.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThZn(H4Ir)2
Th
1.00 · 8.3%
Zn
1.00 · 8.3%
H
8.00 · 66.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1264
eV/atom
Formation energy
-0.2362
eV/atom
Corrected total energy
-55.1754
eV
Raw total energy
-55.1753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1252
eV
DOS at Fermi level
2.5571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_697_spg12

Decomposition

ThH6Ir ZnIr Zn2H5Ir Ir

Computed at

2023-01-01 22:27:17.406993

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: agm004875893).

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 agm004875893
data_agm004875893
_cell_length_a     4.34046
_cell_length_b     4.61572
_cell_length_c     6.49686
_cell_angle_alpha  67.32770
_cell_angle_beta   70.48563
_cell_angle_gamma  61.95388
_cell_volume       104.11576
_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
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.92466 0.46814 0.68254 1.00000
  H2 H 0.70005 0.47125 0.12866 1.00000
  H3 H 0.07534 0.53186 0.31746 1.00000
  H4 H 0.29996 0.52875 0.87134 1.00000
  H5 H 0.58397 0.03482 0.31669 1.00000
  H6 H 0.41603 0.96518 0.68331 1.00000
  H7 H 0.06452 0.03482 0.31669 1.00000
  H8 H 0.93548 0.96518 0.68331 1.00000
  Ir1 Ir 0.29732 0.26897 0.13639 1.00000
  Ir2 Ir 0.70268 0.73103 0.86361 1.00000
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