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Nd2Er5Th2

Alexandria ALEX

Alex-ID: agm005565613 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Er5Th2
Alex-ID
agm005565613
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.34
ų
Cell a
3.4731
Å
Cell b
8.0848
Å
Cell c
12.8219
Å
α angle
119.56
°
β angle
97.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Er5Th2
Nd
2.00 · 22.2%
Er
5.00 · 55.6%
Th
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2673
eV/atom
Formation energy
0.2553
eV/atom
Corrected total energy
-44.9065
eV
Raw total energy
-44.9065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0370
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C5_540_spg12

Decomposition

Er2Th Nd NdEr2

Computed at

2023-06-03 01:50:50.718831

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: agm005565613).

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 agm005565613
data_agm005565613
_cell_length_a     3.47315
_cell_length_b     8.08475
_cell_length_c     12.82188
_cell_angle_alpha  119.56290
_cell_angle_beta   97.78384
_cell_angle_gamma  90.00017
_cell_volume       309.34186
_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 0.82341 0.79425 0.64682 1.00000
  Nd2 Nd 0.17659 0.20575 0.35318 1.00000
  Er1 Er 0.69213 0.84071 0.38426 1.00000
  Er2 Er 0.30787 0.15929 0.61574 1.00000
  Er3 Er 0.90900 0.54500 0.81800 1.00000
  Er4 Er 0.09100 0.45500 0.18200 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.55177 0.75154 0.10354 1.00000
  Th2 Th 0.44823 0.24846 0.89646 1.00000
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