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NdSm2(ErTm)2

Alexandria ALEX

Alex-ID: agm024585144 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
NdSm2(ErTm)2
Alex-ID
agm024585144
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
223.41
ų
Cell a
6.1632
Å
Cell b
6.1632
Å
Cell c
7.9708
Å
α angle
82.43
°
β angle
97.57
°
γ angle
131.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm2(ErTm)2
Nd
1.00 · 14.3%
Sm
2.00 · 28.6%
Er
2.00 · 28.6%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0314
eV/atom
Formation energy
0.0252
eV/atom
Corrected total energy
-32.1116
eV
Raw total energy
-32.1116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7128
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB2C2D2_136_spg164

Decomposition

NdSm5 ErTm5 Nd6SmTm2 Nd(SmEr3)2

Computed at

2025-05-25 15:36:12

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: agm024585144).

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 agm024585144
data_agm024585144
_cell_length_a     6.16320
_cell_length_b     6.16320
_cell_length_c     7.97076
_cell_angle_alpha  82.43242
_cell_angle_beta   97.56758
_cell_angle_gamma  131.78172
_cell_volume       223.40959
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.28645 0.71355 0.85459 1.00000
  Sm2 Sm 0.71355 0.28645 0.14541 1.00000
  Er1 Er 0.85764 0.14236 0.57029 1.00000
  Er2 Er 0.14236 0.85764 0.42971 1.00000
  Tm1 Tm 0.42754 0.57246 0.29048 1.00000
  Tm2 Tm 0.57246 0.42754 0.70952 1.00000
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