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Nd5Er12Th

Alexandria ALEX

Alex-ID: agm063549889 · Space group: C2/m (#12)

Basic Information

Formula
Nd5Er12Th
Alex-ID
agm063549889
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
574.15
ų
Cell a
6.2194
Å
Cell b
6.2194
Å
Cell c
17.2672
Å
α angle
86.58
°
β angle
93.42
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Er12Th
Nd
5.00 · 27.8%
Er
12.00 · 66.7%
Th
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
0.0031
eV/atom
Corrected total energy
-85.9825
eV
Raw total energy
-85.9825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.8682
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C12_77_spg12

Decomposition

Er2Th NdEr2

Computed at

2025-02-25 03:41:38

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: agm063549889).

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 agm063549889
data_agm063549889
_cell_length_a     6.21942
_cell_length_b     6.21942
_cell_length_c     17.26721
_cell_angle_alpha  86.57631
_cell_angle_beta   93.42369
_cell_angle_gamma  59.97594
_cell_volume       574.14875
_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 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.16645 0.16645 0.50000 1.00000
  Nd3 Nd 0.83355 0.83355 0.50000 1.00000
  Nd4 Nd 0.66673 0.66673 0.00000 1.00000
  Nd5 Nd 0.33327 0.33327 0.00000 1.00000
  Er1 Er 0.11045 0.88955 0.33093 1.00000
  Er2 Er 0.88955 0.11045 0.66907 1.00000
  Er3 Er 0.38556 0.61444 0.16696 1.00000
  Er4 Er 0.61444 0.38556 0.83304 1.00000
  Er5 Er 0.05591 0.27364 0.16702 1.00000
  Er6 Er 0.27364 0.05591 0.83298 1.00000
  Er7 Er 0.72636 0.94409 0.16702 1.00000
  Er8 Er 0.94409 0.72636 0.83298 1.00000
  Er9 Er 0.22309 0.44368 0.66958 1.00000
  Er10 Er 0.55632 0.77691 0.66958 1.00000
  Er11 Er 0.44368 0.22309 0.33042 1.00000
  Er12 Er 0.77691 0.55632 0.33042 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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