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Nd2Sm2ErTh2

Alexandria ALEX

Alex-ID: agm017646035 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Nd2Sm2ErTh2
Alex-ID
agm017646035
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
233.63
ų
Cell a
18.1138
Å
Cell b
18.1138
Å
Cell c
18.1138
Å
α angle
168.56
°
β angle
168.56
°
γ angle
16.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm2ErTh2
Nd
2.00 · 28.6%
Sm
2.00 · 28.6%
Er
1.00 · 14.3%
Th
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
0.0295
eV/atom
Corrected total energy
-38.1932
eV
Raw total energy
-38.1932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1092
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

Nd3Sm5 SmTh4 Nd Er2Th

Computed at

2025-05-07 09:41:31

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: agm017646035).

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 agm017646035
data_agm017646035
_cell_length_a     18.11378
_cell_length_b     18.11378
_cell_length_c     18.11378
_cell_angle_alpha  168.56407
_cell_angle_beta   168.56407
_cell_angle_gamma  16.19993
_cell_volume       233.62991
_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 0.57064 0.57064 0.00000 1.00000
  Nd2 Nd 0.42936 0.42936 0.00000 1.00000
  Sm1 Sm 0.85433 0.85433 0.00000 1.00000
  Sm2 Sm 0.14567 0.14567 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.71612 0.71612 0.00000 1.00000
  Th2 Th 0.28388 0.28388 0.00000 1.00000
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