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Nd2ErTh3

Alexandria ALEX

Alex-ID: agm005678960 · Space group: Cmcm (#63)

Basic Information

Formula
Nd2ErTh3
Alex-ID
agm005678960
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
399.16
ų
Cell a
6.7738
Å
Cell b
11.4337
Å
Cell c
7.6970
Å
α angle
137.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2ErTh3
Nd
4.00 · 33.3%
Er
2.00 · 16.7%
Th
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2039
eV/atom
Formation energy
0.1997
eV/atom
Corrected total energy
-70.3534
eV
Raw total energy
-70.3534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.3522
Total magnetisation
-0.0042
μB

Additional Information

Prototype ID

AB2C3_893_spg63

Decomposition

Er2Th Nd Th

Computed at

2023-08-23 01:26:53.665623

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: agm005678960).

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 agm005678960
data_agm005678960
_cell_length_a     6.77379
_cell_length_b     11.43368
_cell_length_c     7.69700
_cell_angle_alpha  137.96504
_cell_angle_beta   89.99935
_cell_angle_gamma  90.00000
_cell_volume       399.15735
_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 0.75000 0.43671 0.33421 1.00000
  Nd2 Nd 0.25000 0.56329 0.66579 1.00000
  Nd3 Nd 0.25000 0.89750 0.33421 1.00000
  Nd4 Nd 0.75000 0.10250 0.66579 1.00000
  Er1 Er 0.25000 0.22870 1.00000 1.00000
  Er2 Er 0.75000 0.77130 0.00000 1.00000
  Th1 Th 0.00000 0.16552 0.33105 1.00000
  Th2 Th 0.50000 0.83448 0.66895 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  Th4 Th 0.50000 0.50000 0.00000 1.00000
  Th5 Th 1.00000 0.83448 0.66895 1.00000
  Th6 Th 0.50000 0.16552 0.33105 1.00000
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