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NdSm2(ErTm2)2

Alexandria ALEX

Alex-ID: agm024802133 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
NdSm2(ErTm2)2
Alex-ID
agm024802133
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.94
ų
Cell a
9.4478
Å
Cell b
9.4478
Å
Cell c
9.4859
Å
α angle
64.75
°
β angle
115.25
°
γ angle
158.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm2(ErTm2)2
Nd
1.00 · 11.1%
Sm
2.00 · 22.2%
Er
2.00 · 22.2%
Tm
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.0053
eV/atom
Corrected total energy
-41.2786
eV
Raw total energy
-41.2786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9425
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D4_553_spg12

Decomposition

NdSm5 ErTm5 Nd6SmTm2 Nd(SmEr3)2

Computed at

2025-01-18 14:34:40

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: agm024802133).

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 agm024802133
data_agm024802133
_cell_length_a     9.44779
_cell_length_b     9.44779
_cell_length_c     9.48594
_cell_angle_alpha  64.75447
_cell_angle_beta   115.24553
_cell_angle_gamma  158.22449
_cell_volume       282.93706
_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 0.33295 0.66705 0.99899 1.00000
  Sm2 Sm 0.66705 0.33295 0.00101 1.00000
  Er1 Er 0.85263 0.14737 0.33673 1.00000
  Er2 Er 0.14737 0.85263 0.66327 1.00000
  Tm1 Tm 0.81385 0.18615 0.66240 1.00000
  Tm2 Tm 0.18615 0.81385 0.33760 1.00000
  Tm3 Tm 0.51940 0.48060 0.33732 1.00000
  Tm4 Tm 0.48060 0.51940 0.66268 1.00000
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