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ThZn(CuH4)2

Alexandria ALEX

Alex-ID: agm007294567 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
ThZn(CuH4)2
Alex-ID
agm007294567
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
112.76
ų
Cell a
4.4713
Å
Cell b
4.4713
Å
Cell c
6.5127
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThZn(CuH4)2
Th
1.00 · 8.3%
Zn
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1128
eV/atom
Formation energy
-0.1369
eV/atom
Corrected total energy
-44.5816
eV
Raw total energy
-44.5816
eV

Electronic Structure

Indirect band gap
1.1966
eV
Direct band gap
1.2408
eV
DOS at Fermi level
-0.0026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_24_spg164

Decomposition

Zn8Cu5 Th4H15 Cu CuH4

Computed at

2024-08-07 23:37:32.295197

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: agm007294567).

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 agm007294567
data_agm007294567
_cell_length_a     4.47129
_cell_length_b     4.47129
_cell_length_c     6.51269
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       112.76048
_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 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.66667 0.33333 0.23846 1.00000
  Cu2 Cu 0.33333 0.66667 0.76154 1.00000
  H1 H 0.99019 0.69521 0.80451 1.00000
  H2 H 0.30479 0.29498 0.80451 1.00000
  H3 H 0.70502 0.00981 0.80451 1.00000
  H4 H 0.00981 0.30479 0.19549 1.00000
  H5 H 0.69521 0.70502 0.19549 1.00000
  H6 H 0.29498 0.99019 0.19549 1.00000
  H7 H 0.66667 0.33333 0.49351 1.00000
  H8 H 0.33333 0.66667 0.50649 1.00000
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