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Ce5(NdH)2

Alexandria ALEX

Alex-ID: agm006536352 · Space group: Ima2 (#46)

Basic Information

Formula
Ce5(NdH)2
Alex-ID
agm006536352
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
439.68
ų
Cell a
11.3728
Å
Cell b
11.3728
Å
Cell c
11.3728
Å
α angle
161.02
°
β angle
112.37
°
γ angle
70.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5(NdH)2
Ce
10.00 · 55.6%
Nd
4.00 · 22.2%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1678
eV/atom
Formation energy
-0.0734
eV/atom
Corrected total energy
-92.7084
eV
Raw total energy
-92.7084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
39.7167
Total magnetisation
1.9433
μB

Additional Information

Prototype ID

A2B2C5_1747_spg9

Decomposition

NdH2 Ce Nd

Computed at

2024-06-04 07:09:15.902454

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: agm006536352).

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 agm006536352
data_agm006536352
_cell_length_a     11.37279
_cell_length_b     11.37279
_cell_length_c     11.37279
_cell_angle_alpha  161.01703
_cell_angle_beta   112.37301
_cell_angle_gamma  70.95867
_cell_volume       439.68409
_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
  Ce1 Ce 0.81431 0.54417 0.92908 1.00000
  Ce2 Ce 0.61509 0.88523 0.07092 1.00000
  Ce3 Ce 0.31431 0.88523 0.77014 1.00000
  Ce4 Ce 0.11509 0.54417 0.22986 1.00000
  Ce5 Ce 0.74808 0.68994 0.74224 1.00000
  Ce6 Ce 0.94769 0.00583 0.25776 1.00000
  Ce7 Ce 0.24808 0.00583 0.55814 1.00000
  Ce8 Ce 0.44769 0.68994 0.44186 1.00000
  Ce9 Ce 0.17478 0.72533 0.05054 1.00000
  Ce10 Ce 0.67478 0.12424 0.94946 1.00000
  Nd1 Nd 0.02091 0.52091 0.50000 1.00000
  Nd2 Nd 0.52091 0.52091 0.00000 1.00000
  Nd3 Nd 0.83506 0.92793 0.59287 1.00000
  Nd4 Nd 0.33506 0.24219 0.40713 1.00000
  H1 H 0.44717 0.74633 0.01344 1.00000
  H2 H 0.73289 0.43373 0.98656 1.00000
  H3 H 0.94717 0.43373 0.20084 1.00000
  H4 H 0.23289 0.74633 0.79916 1.00000
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