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Nd2Er3Th2

Alexandria ALEX

Alex-ID: agm017102878 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd2Er3Th2
Alex-ID
agm017102878
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
227.22
ų
Cell a
3.5894
Å
Cell b
3.5894
Å
Cell c
17.8197
Å
α angle
84.19
°
β angle
95.81
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Er3Th2
Nd
2.00 · 28.6%
Er
3.00 · 42.9%
Th
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
0.0259
eV/atom
Corrected total energy
-37.8967
eV
Raw total energy
-37.8967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1917
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

Er2Th Nd Th

Computed at

2025-05-24 18:26:35

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: agm017102878).

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 agm017102878
data_agm017102878
_cell_length_a     3.58938
_cell_length_b     3.58938
_cell_length_c     17.81973
_cell_angle_alpha  84.19077
_cell_angle_beta   95.80923
_cell_angle_gamma  90.06085
_cell_volume       227.22184
_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 0.42792 0.57208 0.85574 1.00000
  Nd2 Nd 0.57208 0.42792 0.14426 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.14533 0.85467 0.29068 1.00000
  Er3 Er 0.85467 0.14533 0.70932 1.00000
  Th1 Th 0.28486 0.71514 0.56935 1.00000
  Th2 Th 0.71514 0.28486 0.43065 1.00000
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