Navigation

HEAS Data Platform · Materials Science Database

NdErSc2

Alexandria ALEX

Alex-ID: agm005709486 · Space group: Pmmm (#47)

Basic Information

Formula
NdErSc2
Alex-ID
agm005709486
Elements
3
Sites
4
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
113.60
ų
Cell a
7.8487
Å
Cell b
4.6191
Å
Cell c
3.5043
Å
α angle
90.00
°
β angle
63.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdErSc2
Nd
1.00 · 25.0%
Er
1.00 · 25.0%
Sc
2.00 · 50.0%

Energy & Stability

Energy above hull
0.0565
eV/atom
Formation energy
0.0549
eV/atom
Corrected total energy
-21.7785
eV
Raw total energy
-21.7785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
5.8427
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6852_spg99

Decomposition

Nd NdEr2 Sc

Computed at

2023-07-13 10:57:01.474045

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: agm005709486).

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 agm005709486
data_agm005709486
_cell_length_a     7.84874
_cell_length_b     4.61907
_cell_length_c     3.50428
_cell_angle_alpha  90.00000
_cell_angle_beta   63.40210
_cell_angle_gamma  90.00000
_cell_volume       113.59906
_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 0.75000 0.50000 0.75000 1.00000
  Er1 Er 0.25000 0.50000 0.25000 1.00000
  Sc1 Sc 0.00609 0.00000 0.99342 1.00000
  Sc2 Sc 0.49391 0.00000 0.50658 1.00000
Get direct link