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Nd7Er2Sc

Alexandria ALEX

Alex-ID: agm012787191 · Space group: C2/m (#12)

Basic Information

Formula
Nd7Er2Sc
Alex-ID
agm012787191
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
331.44
ų
Cell a
8.0888
Å
Cell b
8.0888
Å
Cell c
11.9205
Å
α angle
78.47
°
β angle
78.47
°
γ angle
25.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7Er2Sc
Nd
7.00 · 70.0%
Er
2.00 · 20.0%
Sc
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
0.0375
eV/atom
Corrected total energy
-48.4889
eV
Raw total energy
-48.4888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
15.2068
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C7_419_spg2

Decomposition

Nd NdEr2 Sc

Computed at

2024-06-27 11:53:27.811499

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: agm012787191).

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 agm012787191
data_agm012787191
_cell_length_a     8.08879
_cell_length_b     8.08879
_cell_length_c     11.92054
_cell_angle_alpha  78.46796
_cell_angle_beta   78.46796
_cell_angle_gamma  25.73277
_cell_volume       331.43532
_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 0.20189 0.20189 0.89501 1.00000
  Nd2 Nd 0.79811 0.79811 0.10499 1.00000
  Nd3 Nd 0.90231 0.90231 0.79181 1.00000
  Nd4 Nd 0.09769 0.09769 0.20819 1.00000
  Nd5 Nd 0.60091 0.60091 0.69070 1.00000
  Nd6 Nd 0.39909 0.39909 0.30930 1.00000
  Nd7 Nd 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.30297 0.30297 0.59530 1.00000
  Er2 Er 0.69703 0.69703 0.40470 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
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