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Ca(La2H5)2

Alexandria ALEX

Alex-ID: agm006010929 · Space group: R-3m (#166)

Basic Information

Formula
Ca(La2H5)2
Alex-ID
agm006010929
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
219.68
ų
Cell a
3.9577
Å
Cell b
3.9577
Å
Cell c
16.3555
Å
α angle
83.05
°
β angle
83.05
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(La2H5)2
Ca
1.00 · 6.7%
La
4.00 · 26.7%
H
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-0.7028
eV/atom
Corrected total energy
-64.6512
eV
Raw total energy
-64.6512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0311
eV
DOS at Fermi level
6.0025
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

AB4C10_8_spg166

Decomposition

LaH2 CaH2

Computed at

2023-07-10 05:18:40.933982

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: agm006010929).

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 agm006010929
data_agm006010929
_cell_length_a     3.95767
_cell_length_b     3.95767
_cell_length_c     16.35549
_cell_angle_alpha  83.05083
_cell_angle_beta   83.05083
_cell_angle_gamma  59.99999
_cell_volume       219.68139
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  La1 La 0.39948 0.39948 0.80156 1.00000
  La2 La 0.79965 0.79965 0.60105 1.00000
  La3 La 0.20035 0.20035 0.39895 1.00000
  La4 La 0.60052 0.60052 0.19844 1.00000
  H1 H 0.95121 0.95121 0.14637 1.00000
  H2 H 0.15031 0.15031 0.54906 1.00000
  H3 H 0.55023 0.55023 0.34931 1.00000
  H4 H 0.34978 0.34978 0.95066 1.00000
  H5 H 0.74932 0.74932 0.75203 1.00000
  H6 H 0.65022 0.65022 0.04934 1.00000
  H7 H 0.84969 0.84969 0.45094 1.00000
  H8 H 0.25068 0.25068 0.24797 1.00000
  H9 H 0.04879 0.04879 0.85363 1.00000
  H10 H 0.44977 0.44977 0.65069 1.00000
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