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LaZn3H10

Alexandria ALEX

Alex-ID: agm006403151 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
LaZn3H10
Alex-ID
agm006403151
Elements
3
Sites
28
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
223.21
ų
Cell a
6.8090
Å
Cell b
6.8090
Å
Cell c
6.8089
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaZn3H10
H
20.00 · 71.4%
Zn
6.00 · 21.4%
La
2.00 · 7.1%

Energy & Stability

Energy above hull
0.2572
eV/atom
Formation energy
0.0339
eV/atom
Corrected total energy
-81.3703
eV
Raw total energy
-81.3703
eV

Electronic Structure

Indirect band gap
0.4313
eV
Direct band gap
0.5895
eV
DOS at Fermi level
1.1690
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C10_5_spg225

Decomposition

ZnH2 LaH3 H2

Computed at

2023-12-20 13:44:30

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: agm006403151).

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 agm006403151
data_agm006403151
_cell_length_a     6.80897
_cell_length_b     6.80897
_cell_length_c     6.80890
_cell_angle_alpha  59.99938
_cell_angle_beta   59.99964
_cell_angle_gamma  60.00000
_cell_volume       223.21434
_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
  H1 H 0.00000 0.00000 0.34758 1.00000
  H2 H 1.00000 0.34758 0.00000 1.00000
  H3 H 0.34758 0.00000 0.00000 1.00000
  H4 H 0.65242 0.34758 0.00000 1.00000
  H5 H 0.39777 0.39778 0.39778 1.00000
  H6 H 0.19332 0.60222 0.60222 1.00000
  H7 H 0.39777 0.80667 0.39778 1.00000
  H8 H 0.65242 0.00000 0.34758 1.00000
  H9 H 0.39777 0.39778 0.80667 1.00000
  H10 H 0.80668 0.39778 0.39778 1.00000
  H11 H 0.60223 0.60222 0.19333 1.00000
  H12 H 1.00000 1.00000 0.65242 1.00000
  H13 H 0.34758 0.65242 1.00000 1.00000
  H14 H 0.00000 0.65242 0.34758 1.00000
  H15 H 1.00000 0.34758 0.65242 1.00000
  H16 H 0.65242 0.00000 0.00000 1.00000
  H17 H 0.60223 0.60222 0.60222 1.00000
  H18 H 0.00000 0.65242 1.00000 1.00000
  H19 H 0.60223 0.19333 0.60222 1.00000
  H20 H 0.34758 1.00000 0.65242 1.00000
  Zn1 Zn 0.74766 0.74765 0.25234 1.00000
  Zn2 Zn 0.74766 0.25234 0.74765 1.00000
  Zn3 Zn 0.25234 0.74765 0.74765 1.00000
  Zn4 Zn 0.25234 0.25235 0.74766 1.00000
  Zn5 Zn 0.74766 0.25235 0.25235 1.00000
  Zn6 Zn 0.25234 0.74766 0.25235 1.00000
  La1 La 0.25000 0.25000 0.25000 1.00000
  La2 La 0.75000 0.75000 0.75000 1.00000
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