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Nd3SmHoEr

Alexandria ALEX

Alex-ID: agm023495019 · Space group: Cmcm (#63)

Basic Information

Formula
Nd3SmHoEr
Alex-ID
agm023495019
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
400.75
ų
Cell a
9.5812
Å
Cell b
9.5812
Å
Cell c
11.7236
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3SmHoEr
Nd
6.00 · 50.0%
Sm
2.00 · 16.7%
Ho
2.00 · 16.7%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-0.0012
eV/atom
Corrected total energy
-56.3784
eV
Raw total energy
-56.3784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
11.6901
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD3_214_spg63

Decomposition

Nd3Sm5 Nd3SmHo4 Sm3(HoEr2)2 Nd

Computed at

2025-02-27 12:26:12

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: agm023495019).

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 agm023495019
data_agm023495019
_cell_length_a     9.58120
_cell_length_b     9.58120
_cell_length_c     11.72360
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.13816
_cell_volume       400.75147
_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 0.83373 0.16627 0.49753 1.00000
  Nd2 Nd 0.16627 0.83373 0.50247 1.00000
  Nd3 Nd 0.16627 0.83373 0.99753 1.00000
  Nd4 Nd 0.83373 0.16627 0.00247 1.00000
  Nd5 Nd 0.38859 0.61141 0.75000 1.00000
  Nd6 Nd 0.61141 0.38859 0.25000 1.00000
  Sm1 Sm 0.05581 0.94419 0.75000 1.00000
  Sm2 Sm 0.94419 0.05581 0.25000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.72231 0.27769 0.75000 1.00000
  Er2 Er 0.27769 0.72231 0.25000 1.00000
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