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Nd2Sm3Ho6Er

Alexandria ALEX

Alex-ID: agm019932320 · Space group: P-31m (#162)

Basic Information

Formula
Nd2Sm3Ho6Er
Alex-ID
agm019932320
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
385.83
ų
Cell a
6.2093
Å
Cell b
6.2093
Å
Cell c
11.5555
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm3Ho6Er
Nd
2.00 · 16.7%
Sm
3.00 · 25.0%
Ho
6.00 · 50.0%
Er
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
0.0007
eV/atom
Corrected total energy
-55.7410
eV
Raw total energy
-55.7410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0270
eV
DOS at Fermi level
14.5434
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_48_spg12

Decomposition

Nd3SmHo4 NdSm3Ho4 Sm3(Ho2Er)2 Nd(SmHo3)2

Computed at

2025-01-21 05:20:04

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: agm019932320).

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 agm019932320
data_agm019932320
_cell_length_a     6.20927
_cell_length_b     6.20927
_cell_length_c     11.55551
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       385.83453
_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 0.33333 0.66667 0.00000 1.00000
  Nd2 Nd 0.66667 0.33333 0.00000 1.00000
  Sm1 Sm 0.66667 0.33333 0.50000 1.00000
  Sm2 Sm 0.33333 0.66667 0.50000 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.33232 0.00000 0.25004 1.00000
  Ho2 Ho 0.33232 0.33232 0.74996 1.00000
  Ho3 Ho 0.66768 0.00000 0.74996 1.00000
  Ho4 Ho 0.00000 0.33232 0.25004 1.00000
  Ho5 Ho 0.66768 0.66768 0.25004 1.00000
  Ho6 Ho 0.00000 0.66768 0.74996 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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