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Nd2Sm2Tm5

Alexandria ALEX

Alex-ID: agm009129335 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Sm2Tm5
Alex-ID
agm009129335
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
288.36
ų
Cell a
9.4814
Å
Cell b
9.4814
Å
Cell c
8.8671
Å
α angle
76.36
°
β angle
76.36
°
γ angle
21.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm2Tm5
Nd
2.00 · 22.2%
Sm
2.00 · 22.2%
Tm
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
0.0053
eV/atom
Corrected total energy
-41.3014
eV
Raw total energy
-41.3014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2857
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_220_spg12

Decomposition

NdSmTm4 Nd6SmTm2 Sm

Computed at

2024-05-04 13:33:46.958035

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: agm009129335).

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 agm009129335
data_agm009129335
_cell_length_a     9.48136
_cell_length_b     9.48136
_cell_length_c     8.86712
_cell_angle_alpha  76.35566
_cell_angle_beta   76.35566
_cell_angle_gamma  21.88003
_cell_volume       288.35680
_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 0.92497 0.92497 0.66561 1.00000
  Nd2 Nd 0.07503 0.07503 0.33439 1.00000
  Sm1 Sm 0.33250 0.33250 0.00761 1.00000
  Sm2 Sm 0.66750 0.66750 0.99239 1.00000
  Tm1 Tm 0.40607 0.40607 0.33182 1.00000
  Tm2 Tm 0.59393 0.59393 0.66818 1.00000
  Tm3 Tm 0.25893 0.25893 0.66226 1.00000
  Tm4 Tm 0.74107 0.74107 0.33774 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
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