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Nd8Sm4Tm3

Alexandria ALEX

Alex-ID: agm003385348 · Space group: C2/m (#12)

Basic Information

Formula
Nd8Sm4Tm3
Alex-ID
agm003385348
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
516.44
ų
Cell a
6.8861
Å
Cell b
9.2757
Å
Cell c
9.2757
Å
α angle
82.91
°
β angle
110.99
°
γ angle
110.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Sm4Tm3
Nd
8.00 · 53.3%
Sm
4.00 · 26.7%
Tm
3.00 · 20.0%

Energy & Stability

Energy above hull
0.3321
eV/atom
Formation energy
0.3277
eV/atom
Corrected total energy
-65.5718
eV
Raw total energy
-65.5718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.0413
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

A3B4C8_69_spg12

Decomposition

NdSmTm4 Nd6SmTm2 Sm

Computed at

2022-03-13 10:26:36.810130

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: agm003385348).

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 agm003385348
data_agm003385348
_cell_length_a     6.88609
_cell_length_b     9.27567
_cell_length_c     9.27567
_cell_angle_alpha  82.91033
_cell_angle_beta   110.99003
_cell_angle_gamma  110.99003
_cell_volume       516.43786
_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 0.29723 0.24588 0.24588 1.00000
  Nd2 Nd 0.00000 0.70236 0.29764 1.00000
  Nd3 Nd 0.83277 0.29968 0.29968 1.00000
  Nd4 Nd 0.50000 0.75181 0.24819 1.00000
  Nd5 Nd 0.50000 0.24819 0.75181 1.00000
  Nd6 Nd 0.16723 0.70032 0.70032 1.00000
  Nd7 Nd 0.00000 0.29764 0.70236 1.00000
  Nd8 Nd 0.70277 0.75412 0.75412 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.50000 0.00000 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Sm4 Sm 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
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