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Ac8LaH4

Alexandria ALEX

Alex-ID: agm097805071 · Space group: Cm (#8)

Basic Information

Formula
Ac8LaH4
Alex-ID
agm097805071
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
423.59
ų
Cell a
4.0605
Å
Cell b
10.7496
Å
Cell c
10.9397
Å
α angle
114.92
°
β angle
90.04
°
γ angle
79.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8LaH4
Ac
8.00 · 61.5%
La
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0872
eV/atom
Formation energy
-0.2352
eV/atom
Corrected total energy
-53.8114
eV
Raw total energy
-53.8114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
14.5703
Total magnetisation
0.3561
μB

Additional Information

Prototype ID

AB4C8_776_spg1

Decomposition

AcLa3H8 Ac3LaH8 Ac

Computed at

2025-06-15 16:44:03

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: agm097805071).

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 agm097805071
data_agm097805071
_cell_length_a     4.06049
_cell_length_b     10.74963
_cell_length_c     10.93974
_cell_angle_alpha  114.91759
_cell_angle_beta   90.03823
_cell_angle_gamma  79.11471
_cell_volume       423.59411
_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
  Ac1 Ac 0.06623 0.02002 0.36994 1.00000
  Ac2 Ac 0.92064 0.31388 0.04100 1.00000
  Ac3 Ac 0.73368 0.68689 0.37432 1.00000
  Ac4 Ac 0.76578 0.62073 0.71582 1.00000
  Ac5 Ac 0.40262 0.34978 0.36452 1.00000
  Ac6 Ac 0.43805 0.27749 0.69763 1.00000
  Ac7 Ac 0.25360 0.64722 0.03505 1.00000
  Ac8 Ac 0.10153 0.95112 0.70954 1.00000
  La1 La 0.58613 0.98163 0.03153 1.00000
  H1 H 0.04980 0.05433 0.96349 1.00000
  H2 H 0.01100 0.13154 0.62083 1.00000
  H3 H 0.30815 0.53603 0.78255 1.00000
  H4 H 0.86278 0.42932 0.29376 1.00000
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