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NdErRu

Alexandria ALEX

Alex-ID: agm005644019 · Space group: Cmcm (#63)

Basic Information

Formula
NdErRu
Alex-ID
agm005644019
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
150.42
ų
Cell a
3.5311
Å
Cell b
5.3082
Å
Cell c
8.2172
Å
α angle
90.00
°
β angle
102.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdErRu
Nd
2.00 · 33.3%
Er
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1605
eV/atom
Formation energy
-0.1572
eV/atom
Corrected total energy
-38.1654
eV
Raw total energy
-38.1654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0362
eV
DOS at Fermi level
5.7172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10154_spg11

Decomposition

Nd5Ru2 Er5Ru2 Er4Ru3

Computed at

2023-06-18 08:30:14.124341

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: agm005644019).

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 agm005644019
data_agm005644019
_cell_length_a     3.53111
_cell_length_b     5.30818
_cell_length_c     8.21716
_cell_angle_alpha  89.99998
_cell_angle_beta   102.40744
_cell_angle_gamma  90.00000
_cell_volume       150.42333
_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 0.42756 0.25000 0.35511 1.00000
  Nd2 Nd 0.57244 0.75000 0.64489 1.00000
  Er1 Er 0.28907 0.75000 0.07814 1.00000
  Er2 Er 0.71093 0.25000 0.92186 1.00000
  Ru1 Ru 0.92197 0.75000 0.34394 1.00000
  Ru2 Ru 0.07803 0.25000 0.65606 1.00000
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