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LiEr(MnH3)2

Alexandria ALEX

Alex-ID: agm007454849 · Space group: C2/c (#15)

Basic Information

Formula
LiEr(MnH3)2
Alex-ID
agm007454849
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
166.31
ų
Cell a
5.6923
Å
Cell b
5.6923
Å
Cell c
5.6753
Å
α angle
75.55
°
β angle
75.55
°
γ angle
100.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiEr(MnH3)2
Li
2.00 · 10.0%
Er
2.00 · 10.0%
Mn
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1391
eV/atom
Formation energy
-0.2886
eV/atom
Corrected total energy
-94.2804
eV
Raw total energy
-94.2804
eV

Electronic Structure

Indirect band gap
0.5738
eV
Direct band gap
0.6151
eV
DOS at Fermi level
-0.3797
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

LiMnH3 ErH3 LiH Mn4H3

Computed at

2024-02-08 03:58:20

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: agm007454849).

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 agm007454849
data_agm007454849
_cell_length_a     5.69233
_cell_length_b     5.69233
_cell_length_c     5.67531
_cell_angle_alpha  75.55136
_cell_angle_beta   75.55136
_cell_angle_gamma  100.70555
_cell_volume       166.30551
_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
  Li1 Li 0.55128 0.44872 0.25000 1.00000
  Li2 Li 0.44872 0.55128 0.75000 1.00000
  Er1 Er 0.15655 0.84345 0.25000 1.00000
  Er2 Er 0.84345 0.15655 0.75000 1.00000
  Mn1 Mn 0.98762 0.63439 0.86295 1.00000
  Mn2 Mn 0.36561 0.01238 0.63705 1.00000
  Mn3 Mn 0.01238 0.36561 0.13705 1.00000
  Mn4 Mn 0.63439 0.98762 0.36295 1.00000
  H1 H 0.54955 0.11386 0.12295 1.00000
  H2 H 0.88614 0.45045 0.37705 1.00000
  H3 H 0.45045 0.88614 0.87705 1.00000
  H4 H 0.11386 0.54955 0.62295 1.00000
  H5 H 0.84907 0.80005 0.02534 1.00000
  H6 H 0.19995 0.15093 0.47466 1.00000
  H7 H 0.15093 0.19995 0.97466 1.00000
  H8 H 0.80005 0.84907 0.52534 1.00000
  H9 H 0.49032 0.71646 0.36525 1.00000
  H10 H 0.28354 0.50968 0.13475 1.00000
  H11 H 0.50968 0.28354 0.63475 1.00000
  H12 H 0.71646 0.49032 0.86525 1.00000
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