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Nd2ErThSc4

Alexandria ALEX

Alex-ID: agm004863005 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Nd2ErThSc4
Alex-ID
agm004863005
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
228.81
ų
Cell a
5.0181
Å
Cell b
5.0273
Å
Cell c
10.3696
Å
α angle
61.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2ErThSc4
Nd
2.00 · 25.0%
Er
1.00 · 12.5%
Th
1.00 · 12.5%
Sc
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
0.0530
eV/atom
Corrected total energy
-46.4324
eV
Raw total energy
-46.4324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7862
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_268_spg115

Decomposition

Nd Er2Th Th Sc

Computed at

2022-07-19 21:20:54.915663

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: agm004863005).

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 agm004863005
data_agm004863005
_cell_length_a     5.01814
_cell_length_b     5.02730
_cell_length_c     10.36956
_cell_angle_alpha  61.00378
_cell_angle_beta   90.00007
_cell_angle_gamma  90.00003
_cell_volume       228.80894
_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 0.00000 1.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 1.00000 1.00000
  Th1 Th 0.00000 0.49999 0.50000 1.00000
  Sc1 Sc 0.00000 0.75218 0.74772 1.00000
  Sc2 Sc 1.00000 0.24782 0.25228 1.00000
  Sc3 Sc 0.50000 0.74725 0.25232 1.00000
  Sc4 Sc 0.50000 0.25275 0.74768 1.00000
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