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Nd2Er8Sc

Alexandria ALEX

Alex-ID: agm005991419 · Space group: P-1 (#2)

Basic Information

Formula
Nd2Er8Sc
Alex-ID
agm005991419
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
338.16
ų
Cell a
7.8555
Å
Cell b
6.0933
Å
Cell c
7.8707
Å
α angle
97.64
°
β angle
107.50
°
γ angle
104.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Er8Sc
Nd
2.00 · 18.2%
Er
8.00 · 72.7%
Sc
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
0.0335
eV/atom
Corrected total energy
-52.0106
eV
Raw total energy
-52.0106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4112
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1591_spg2

Decomposition

Nd2Er7 NdEr8 Sc

Computed at

2023-09-30 07:54:57

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: agm005991419).

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 agm005991419
data_agm005991419
_cell_length_a     7.85547
_cell_length_b     6.09330
_cell_length_c     7.87066
_cell_angle_alpha  97.64210
_cell_angle_beta   107.49685
_cell_angle_gamma  104.85492
_cell_volume       338.15898
_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 0.90863 0.72782 0.55070 1.00000
  Nd2 Nd 0.09137 0.27218 0.44930 1.00000
  Er1 Er 0.81841 0.45483 0.08768 1.00000
  Er2 Er 0.54758 0.63798 0.73059 1.00000
  Er3 Er 0.72653 0.17945 0.63894 1.00000
  Er4 Er 0.27347 0.82055 0.36106 1.00000
  Er5 Er 0.45242 0.36202 0.26941 1.00000
  Er6 Er 0.18159 0.54517 0.91232 1.00000
  Er7 Er 0.63694 0.90896 0.17867 1.00000
  Er8 Er 0.36306 0.09104 0.82133 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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