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Nd14ErSc

Alexandria ALEX

Alex-ID: agm005776205 · Space group: P4/mmm (#123)

Basic Information

Formula
Nd14ErSc
Alex-ID
agm005776205
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
547.46
ų
Cell a
7.2914
Å
Cell b
7.2914
Å
Cell c
10.2974
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd14ErSc
Nd
14.00 · 87.5%
Er
1.00 · 6.3%
Sc
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
0.0262
eV/atom
Corrected total energy
-77.2881
eV
Raw total energy
-77.2881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
23.9326
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

Nd NdEr2 Sc

Computed at

2023-07-21 00:15:31.806517

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: agm005776205).

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 agm005776205
data_agm005776205
_cell_length_a     7.29143
_cell_length_b     7.29143
_cell_length_c     10.29736
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00435
_cell_volume       547.45884
_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 0.37525 0.62475 0.50000 1.00000
  Nd2 Nd 0.87477 0.12523 0.50000 1.00000
  Nd3 Nd 0.87449 0.62439 0.00000 1.00000
  Nd4 Nd 0.87552 0.62551 0.50000 1.00000
  Nd5 Nd 0.37561 0.12551 0.00000 1.00000
  Nd6 Nd 0.37449 0.12448 0.50000 1.00000
  Nd7 Nd 0.62680 0.87681 0.75481 1.00000
  Nd8 Nd 0.62680 0.87681 0.24519 1.00000
  Nd9 Nd 0.12319 0.37320 0.75481 1.00000
  Nd10 Nd 0.12319 0.37320 0.24519 1.00000
  Nd11 Nd 0.12297 0.87703 0.75518 1.00000
  Nd12 Nd 0.12297 0.87703 0.24482 1.00000
  Nd13 Nd 0.62701 0.37299 0.75451 1.00000
  Nd14 Nd 0.62701 0.37299 0.24549 1.00000
  Er1 Er 0.37482 0.62518 0.00000 1.00000
  Sc1 Sc 0.87511 0.12489 0.00000 1.00000
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