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Nd2Sm2HoEr2

Alexandria ALEX

Alex-ID: agm017990287 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Nd2Sm2HoEr2
Alex-ID
agm017990287
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
229.69
ų
Cell a
17.8557
Å
Cell b
17.8557
Å
Cell c
17.8557
Å
α angle
168.41
°
β angle
168.41
°
γ angle
16.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm2HoEr2
Nd
2.00 · 28.6%
Sm
2.00 · 28.6%
Ho
1.00 · 14.3%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
0.0209
eV/atom
Corrected total energy
-32.5495
eV
Raw total energy
-32.5495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7841
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

Nd3Sm5 Sm3(HoEr2)2 Nd

Computed at

2025-05-07 02:55:06

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: agm017990287).

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 agm017990287
data_agm017990287
_cell_length_a     17.85569
_cell_length_b     17.85569
_cell_length_c     17.85569
_cell_angle_alpha  168.41202
_cell_angle_beta   168.41202
_cell_angle_gamma  16.41605
_cell_volume       229.69290
_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 0.57158 0.57158 0.00000 1.00000
  Nd2 Nd 0.42842 0.42842 0.00000 1.00000
  Sm1 Sm 0.71376 0.71376 0.00000 1.00000
  Sm2 Sm 0.28624 0.28624 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.85712 0.85712 0.00000 1.00000
  Er2 Er 0.14288 0.14288 0.00000 1.00000
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