LaZn(CuH4)2

Alexandria ALEX

Alex-ID: agm007270299 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

LaZn(CuH4)2

Alex-ID

agm007270299

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

111.57

Å³

Cell a

4.6435

Cell b

4.1480

Cell c

6.5173

α angle

75.24

β angle

82.36

γ angle

66.89

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LaZn(CuH4)2

1.00 · 8.3%

2.00 · 16.7%

8.00 · 66.7%

Energy & Stability

Energy above hull

0.1399

eV/atom

Formation energy

-0.1189

eV/atom

Corrected total energy

-41.8706

Raw total energy

-41.8706

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

1.5649

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

Zn8Cu5 LaCuH4 ZnH2 CuH4

Computed at

2024-10-14 13:46:10.923577

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: agm007270299).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm007270299
data_agm007270299
_cell_length_a     4.64353
_cell_length_b     4.14797
_cell_length_c     6.51734
_cell_angle_alpha  75.23734
_cell_angle_beta   82.36315
_cell_angle_gamma  66.89349
_cell_volume       111.57380
_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
  La1 La 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.35882 0.40358 0.18080 1.00000
  Cu2 Cu 0.64118 0.59642 0.81920 1.00000
  H1 H 0.72533 0.94898 0.83713 1.00000
  H2 H 0.28016 0.62324 0.89733 1.00000
  H3 H 0.02863 0.34075 0.75882 1.00000
  H4 H 0.27467 0.05102 0.16287 1.00000
  H5 H 0.71984 0.37676 0.10267 1.00000
  H6 H 0.97137 0.65925 0.24118 1.00000
  H7 H 0.39811 0.32075 0.43606 1.00000
  H8 H 0.60189 0.67925 0.56394 1.00000

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