Navigation

HEAS Data Platform · Materials Science Database

Li2Eu7H3

Alexandria ALEX

Alex-ID: agm101488306 · Space group: P1 (#1)

Basic Information

Formula
Li2Eu7H3
Alex-ID
agm101488306
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
344.65
ų
Cell a
6.4258
Å
Cell b
6.4936
Å
Cell c
11.2705
Å
α angle
63.37
°
β angle
63.90
°
γ angle
58.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Eu7H3
Li
2.00 · 16.7%
Eu
7.00 · 58.3%
H
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0655
eV/atom
Formation energy
-0.1837
eV/atom
Corrected total energy
-87.6724
eV
Raw total energy
-87.6724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
36.5488
Total magnetisation
52.6005
μB

Additional Information

Prototype ID

A2B3C7_792_spg1

Decomposition

LiEuH3 Li Eu

Computed at

2025-05-16 13:29:55

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: agm101488306).

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 agm101488306
data_agm101488306
_cell_length_a     6.42576
_cell_length_b     6.49357
_cell_length_c     11.27055
_cell_angle_alpha  63.37218
_cell_angle_beta   63.90182
_cell_angle_gamma  58.34269
_cell_volume       344.65365
_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 0.73562 0.68459 0.01658 1.00000
  Li2 Li 0.25868 0.18535 0.01172 1.00000
  Eu1 Eu 0.51952 0.91005 0.50598 1.00000
  Eu2 Eu 0.71012 0.11564 0.12412 1.00000
  Eu3 Eu 0.93146 0.33969 0.31446 1.00000
  Eu4 Eu 0.24739 0.69055 0.31846 1.00000
  Eu5 Eu 0.29478 0.75431 0.89133 1.00000
  Eu6 Eu 0.77951 0.14350 0.71057 1.00000
  Eu7 Eu 0.08202 0.44634 0.71875 1.00000
  H1 H 0.90553 0.14010 0.88487 1.00000
  H2 H 0.83978 0.02764 0.31622 1.00000
  H3 H 0.19560 0.06226 0.68696 1.00000
Get direct link