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Nd7Sm2Tm3

Alexandria ALEX

Alex-ID: agm005608555 · Space group: P2/m (#10)

Basic Information

Formula
Nd7Sm2Tm3
Alex-ID
agm005608555
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
405.58
ų
Cell a
3.5705
Å
Cell b
6.4795
Å
Cell c
18.1484
Å
α angle
75.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7Sm2Tm3
Nd
7.00 · 58.3%
Sm
2.00 · 16.7%
Tm
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0746
eV/atom
Formation energy
0.0696
eV/atom
Corrected total energy
-55.4329
eV
Raw total energy
-55.4329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
17.5020
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

NdSmTm4 Nd6SmTm2 Sm

Computed at

2023-06-13 12:46:52.862183

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: agm005608555).

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 agm005608555
data_agm005608555
_cell_length_a     3.57053
_cell_length_b     6.47950
_cell_length_c     18.14837
_cell_angle_alpha  75.00759
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       405.57506
_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 0.50000 0.23663 0.50536 1.00000
  Nd2 Nd 0.50000 0.76337 0.49464 1.00000
  Nd3 Nd 0.00000 0.55705 0.16491 1.00000
  Nd4 Nd 0.00000 0.00000 0.00000 1.00000
  Nd5 Nd 0.00000 0.44295 0.83509 1.00000
  Nd6 Nd 0.50000 0.94430 0.82825 1.00000
  Nd7 Nd 0.50000 0.05570 0.17175 1.00000
  Sm1 Sm 0.50000 0.61162 0.32945 1.00000
  Sm2 Sm 0.50000 0.38838 0.67055 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.00000 0.11520 0.34145 1.00000
  Tm3 Tm 0.00000 0.88480 0.65855 1.00000
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