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Nd7ErSc2

Alexandria ALEX

Alex-ID: agm003508779 · Space group: Cmmm (#65)

Basic Information

Formula
Nd7ErSc2
Alex-ID
agm003508779
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
390.93
ų
Cell a
5.5922
Å
Cell b
8.9671
Å
Cell c
8.9671
Å
α angle
119.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7ErSc2
Nd
7.00 · 70.0%
Er
1.00 · 10.0%
Sc
2.00 · 20.0%

Energy & Stability

Energy above hull
0.6010
eV/atom
Formation energy
0.6004
eV/atom
Corrected total energy
-44.6285
eV
Raw total energy
-44.6285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
13.9678
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C7_123_spg65

Decomposition

Nd NdEr2 Sc

Computed at

2022-03-29 12:50:17.988827

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: agm003508779).

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 agm003508779
data_agm003508779
_cell_length_a     5.59224
_cell_length_b     8.96712
_cell_length_c     8.96706
_cell_angle_alpha  119.61375
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       390.92797
_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 0.00000 0.75362 0.24638 1.00000
  Nd2 Nd 0.00000 0.24638 0.75362 1.00000
  Nd3 Nd 0.50000 0.06238 0.30344 1.00000
  Nd4 Nd 0.50000 0.93762 0.69656 1.00000
  Nd5 Nd 0.50000 0.30344 0.06238 1.00000
  Nd6 Nd 0.50000 0.69656 0.93762 1.00000
  Nd7 Nd 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.70319 0.29680 1.00000
  Sc2 Sc 0.50000 0.29681 0.70320 1.00000
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