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Nd2Sm2ErTm2

Alexandria ALEX

Alex-ID: agm016080225 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Nd2Sm2ErTm2
Alex-ID
agm016080225
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
228.10
ų
Cell a
17.7767
Å
Cell b
17.7767
Å
Cell c
17.7767
Å
α angle
168.37
°
β angle
168.37
°
γ angle
16.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm2ErTm2
Nd
2.00 · 28.6%
Sm
2.00 · 28.6%
Er
1.00 · 14.3%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
0.0225
eV/atom
Corrected total energy
-32.3398
eV
Raw total energy
-32.3398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7776
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

NdSm5 ErTm5 Nd6SmTm2 Nd(SmEr3)2

Computed at

2025-05-07 07:51:56

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: agm016080225).

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 agm016080225
data_agm016080225
_cell_length_a     17.77666
_cell_length_b     17.77666
_cell_length_c     17.77666
_cell_angle_alpha  168.37470
_cell_angle_beta   168.37470
_cell_angle_gamma  16.46910
_cell_volume       228.09833
_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 0.57154 0.57154 0.00000 1.00000
  Nd2 Nd 0.42846 0.42846 0.00000 1.00000
  Sm1 Sm 0.71361 0.71361 0.00000 1.00000
  Sm2 Sm 0.28639 0.28639 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.85732 0.85732 0.00000 1.00000
  Tm2 Tm 0.14268 0.14268 0.00000 1.00000
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