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NdEr2Th3

Alexandria ALEX

Alex-ID: agm017014111 · Space group: C2/c (#15)

Basic Information

Formula
NdEr2Th3
Alex-ID
agm017014111
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
386.73
ų
Cell a
9.4535
Å
Cell b
9.4535
Å
Cell c
6.2042
Å
α angle
90.37
°
β angle
89.63
°
γ angle
135.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdEr2Th3
Nd
2.00 · 16.7%
Er
4.00 · 33.3%
Th
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0777
eV/atom
Formation energy
0.0692
eV/atom
Corrected total energy
-71.5002
eV
Raw total energy
-71.5002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
19.7026
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_1770_spg63

Decomposition

Er2Th Nd Th

Computed at

2025-04-14 04:30:12

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: agm017014111).

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 agm017014111
data_agm017014111
_cell_length_a     9.45350
_cell_length_b     9.45350
_cell_length_c     6.20419
_cell_angle_alpha  90.37040
_cell_angle_beta   89.62960
_cell_angle_gamma  135.77274
_cell_volume       386.73011
_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 0.86948 0.86948 0.25000 1.00000
  Nd2 Nd 0.13052 0.13052 0.75000 1.00000
  Er1 Er 0.79030 0.45457 0.42029 1.00000
  Er2 Er 0.54543 0.20970 0.92029 1.00000
  Er3 Er 0.45457 0.79030 0.07971 1.00000
  Er4 Er 0.20970 0.54543 0.57971 1.00000
  Th1 Th 0.62477 0.62477 0.75000 1.00000
  Th2 Th 0.37523 0.37523 0.25000 1.00000
  Th3 Th 0.04324 0.70704 0.91566 1.00000
  Th4 Th 0.70704 0.04324 0.58434 1.00000
  Th5 Th 0.29296 0.95676 0.41566 1.00000
  Th6 Th 0.95676 0.29296 0.08434 1.00000
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