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NdEr(H3Ru)2

Alexandria ALEX

Alex-ID: agm007709558 · Space group: C2/c (#15)

Basic Information

Formula
NdEr(H3Ru)2
Alex-ID
agm007709558
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
207.88
ų
Cell a
6.0813
Å
Cell b
6.0813
Å
Cell c
5.9482
Å
α angle
79.28
°
β angle
79.28
°
γ angle
99.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdEr(H3Ru)2
Nd
2.00 · 10.0%
Er
2.00 · 10.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0605
eV/atom
Formation energy
-0.5006
eV/atom
Corrected total energy
-104.6629
eV
Raw total energy
-104.6629
eV

Electronic Structure

Indirect band gap
0.5366
eV
Direct band gap
0.6491
eV
DOS at Fermi level
-0.3928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

Nd3ErH8 NdH5Ru ErH2 Ru

Computed at

2024-03-16 00:11:35.662368

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: agm007709558).

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 agm007709558
data_agm007709558
_cell_length_a     6.08131
_cell_length_b     6.08131
_cell_length_c     5.94824
_cell_angle_alpha  79.27787
_cell_angle_beta   79.27787
_cell_angle_gamma  99.36272
_cell_volume       207.88333
_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
  Nd1 Nd 0.84372 0.15628 0.75000 1.00000
  Nd2 Nd 0.15628 0.84372 0.25000 1.00000
  Er1 Er 0.39619 0.60381 0.75000 1.00000
  Er2 Er 0.60381 0.39619 0.25000 1.00000
  H1 H 0.44292 0.93499 0.87457 1.00000
  H2 H 0.06501 0.55708 0.62543 1.00000
  H3 H 0.55708 0.06501 0.12543 1.00000
  H4 H 0.93499 0.44292 0.37457 1.00000
  H5 H 0.19585 0.20150 0.92610 1.00000
  H6 H 0.79850 0.80415 0.57390 1.00000
  H7 H 0.80415 0.79850 0.07390 1.00000
  H8 H 0.20150 0.19585 0.42610 1.00000
  H9 H 0.54003 0.31821 0.62859 1.00000
  H10 H 0.68179 0.45997 0.87141 1.00000
  H11 H 0.45997 0.68179 0.37141 1.00000
  H12 H 0.31821 0.54003 0.12859 1.00000
  Ru1 Ru 0.08105 0.32739 0.17781 1.00000
  Ru2 Ru 0.67261 0.91895 0.32219 1.00000
  Ru3 Ru 0.91895 0.67261 0.82219 1.00000
  Ru4 Ru 0.32739 0.08105 0.67781 1.00000
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