Navigation

HEAS Data Platform · Materials Science Database

LaMn(CuH3)2

Alexandria ALEX

Alex-ID: agm007997523 · Space group: C2/c (#15)

Basic Information

Formula
LaMn(CuH3)2
Alex-ID
agm007997523
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
192.07
ų
Cell a
7.3771
Å
Cell b
7.3771
Å
Cell c
4.4898
Å
α angle
89.35
°
β angle
89.35
°
γ angle
128.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaMn(CuH3)2
La
2.00 · 10.0%
Mn
2.00 · 10.0%
Cu
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1505
eV/atom
Formation energy
-0.1812
eV/atom
Corrected total energy
-87.3343
eV
Raw total energy
-87.3343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
4.0296
Total magnetisation
3.7251
μB

Additional Information

Prototype ID

ABC2D6_950_spg15

Decomposition

La(MnH4)2 LaCuH4 Cu

Computed at

2024-02-09 15:03:35

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: agm007997523).

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 agm007997523
data_agm007997523
_cell_length_a     7.37710
_cell_length_b     7.37710
_cell_length_c     4.48975
_cell_angle_alpha  89.34991
_cell_angle_beta   89.34991
_cell_angle_gamma  128.15654
_cell_volume       192.06604
_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 0.30222 0.69778 0.75000 1.00000
  La2 La 0.69778 0.30222 0.25000 1.00000
  Mn1 Mn 0.93428 0.06572 0.75000 1.00000
  Mn2 Mn 0.06572 0.93428 0.25000 1.00000
  Cu1 Cu 0.70316 0.89102 0.25130 1.00000
  Cu2 Cu 0.10898 0.29684 0.24870 1.00000
  Cu3 Cu 0.29684 0.10898 0.74870 1.00000
  Cu4 Cu 0.89102 0.70316 0.75130 1.00000
  H1 H 0.02884 0.71326 0.08822 1.00000
  H2 H 0.28674 0.97116 0.41178 1.00000
  H3 H 0.97116 0.28674 0.91178 1.00000
  H4 H 0.71326 0.02884 0.58822 1.00000
  H5 H 0.72011 0.79832 0.90106 1.00000
  H6 H 0.20168 0.27989 0.59894 1.00000
  H7 H 0.27989 0.20168 0.09894 1.00000
  H8 H 0.79832 0.72011 0.40106 1.00000
  H9 H 0.86043 0.46916 0.72837 1.00000
  H10 H 0.53084 0.13957 0.77163 1.00000
  H11 H 0.13957 0.53084 0.27163 1.00000
  H12 H 0.46916 0.86043 0.22837 1.00000
Get direct link