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TmCu(H4Ir)2

Alexandria ALEX

Alex-ID: agm004875768 · Space group: C2/m (#12)

Basic Information

Formula
TmCu(H4Ir)2
Alex-ID
agm004875768
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
96.89
ų
Cell a
4.3817
Å
Cell b
4.6185
Å
Cell c
6.0865
Å
α angle
65.98
°
β angle
68.90
°
γ angle
61.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmCu(H4Ir)2
Tm
1.00 · 8.3%
Cu
1.00 · 8.3%
H
8.00 · 66.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1840
eV/atom
Formation energy
-0.2184
eV/atom
Corrected total energy
-54.8920
eV
Raw total energy
-54.8920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.6449
eV
DOS at Fermi level
1.6308
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_697_spg12

Decomposition

CuH6Ir TmH6Ir Ir Cu

Computed at

2023-01-01 22:27:35.839051

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: agm004875768).

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 agm004875768
data_agm004875768
_cell_length_a     4.38170
_cell_length_b     4.61851
_cell_length_c     6.08654
_cell_angle_alpha  65.97811
_cell_angle_beta   68.90290
_cell_angle_gamma  61.68211
_cell_volume       96.88571
_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
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.92712 0.48866 0.65710 1.00000
  H2 H 0.75694 0.38175 0.10437 1.00000
  H3 H 0.07288 0.51134 0.34290 1.00000
  H4 H 0.24306 0.61825 0.89563 1.00000
  H5 H 0.58764 0.01103 0.32134 1.00000
  H6 H 0.41236 0.98897 0.67866 1.00000
  H7 H 0.07999 0.01103 0.32134 1.00000
  H8 H 0.92001 0.98897 0.67866 1.00000
  Ir1 Ir 0.28952 0.26812 0.15284 1.00000
  Ir2 Ir 0.71048 0.73188 0.84716 1.00000
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