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La2NdH7

Alexandria ALEX

Alex-ID: agm006209199 · Space group: Imm2 (#44)

Basic Information

Formula
La2NdH7
Alex-ID
agm006209199
Elements
3
Sites
10
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
127.96
ų
Cell a
6.8057
Å
Cell b
5.4905
Å
Cell c
6.8142
Å
α angle
113.74
°
β angle
33.64
°
γ angle
113.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2NdH7
H
7.00 · 70.0%
La
2.00 · 20.0%
Nd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-0.7103
eV/atom
Corrected total energy
-44.4081
eV
Raw total energy
-44.4081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1358
eV
DOS at Fermi level
1.4515
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_355_spg2

Decomposition

La2H5 NdH2

Computed at

2024-02-07 07:34:24

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: agm006209199).

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 agm006209199
data_agm006209199
_cell_length_a     6.80571
_cell_length_b     5.49049
_cell_length_c     6.81418
_cell_angle_alpha  113.74229
_cell_angle_beta   33.64238
_cell_angle_gamma  113.77476
_cell_volume       127.95994
_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
  H1 H 0.12022 0.81495 0.14473 1.00000
  H2 H 0.79729 0.99033 0.82020 1.00000
  H3 H 0.62579 0.55986 0.65247 1.00000
  H4 H 0.12027 0.29149 0.14480 1.00000
  H5 H 0.45157 0.63096 0.47414 1.00000
  H6 H 0.45152 0.13613 0.47411 1.00000
  H7 H 0.79725 0.46853 0.82019 1.00000
  La1 La 0.62140 0.05406 0.64538 1.00000
  La2 La 0.28647 0.71879 0.30956 1.00000
  Nd1 Nd 0.96061 0.39229 0.98256 1.00000
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