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Nd3ErTh2

Alexandria ALEX

Alex-ID: agm003424364 · Space group: P2_1/m (#11)

Basic Information

Formula
Nd3ErTh2
Alex-ID
agm003424364
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
400.62
ų
Cell a
3.6273
Å
Cell b
10.2032
Å
Cell c
10.8251
Å
α angle
90.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3ErTh2
Nd
6.00 · 50.0%
Er
2.00 · 16.7%
Th
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0508
eV/atom
Formation energy
0.0466
eV/atom
Corrected total energy
-66.8907
eV
Raw total energy
-66.8907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
16.6297
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1055_spg11

Decomposition

Er2Th Nd Th

Computed at

2022-02-13 16:33:47.697179

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: agm003424364).

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 agm003424364
data_agm003424364
_cell_length_a     3.62728
_cell_length_b     10.20316
_cell_length_c     10.82514
_cell_angle_alpha  90.42541
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       400.62472
_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 0.13221 0.58418 1.00000
  Nd2 Nd 0.25000 0.86779 0.41582 1.00000
  Nd3 Nd 0.75000 0.62298 0.25015 1.00000
  Nd4 Nd 0.25000 0.37702 0.74985 1.00000
  Nd5 Nd 0.25000 0.36092 0.08376 1.00000
  Nd6 Nd 0.75000 0.63908 0.91624 1.00000
  Er1 Er 0.25000 0.87482 0.74954 1.00000
  Er2 Er 0.75000 0.12518 0.25046 1.00000
  Th1 Th 0.25000 0.37822 0.41772 1.00000
  Th2 Th 0.75000 0.62178 0.58228 1.00000
  Th3 Th 0.75000 0.11485 0.91814 1.00000
  Th4 Th 0.25000 0.88515 0.08186 1.00000
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