Nd7(Sm3Tm8)2

Alexandria ALEX

Alex-ID: agm005719782 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Nd7(Sm3Tm8)2

Alex-ID

agm005719782

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

992.41

Å³

Cell a

11.1962

Cell b

11.1962

Cell c

11.1962

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd7(Sm3Tm8)2

7.00 · 24.1%

6.00 · 20.7%

16.00 · 55.2%

Energy & Stability

Energy above hull

0.2497

eV/atom

Formation energy

0.2448

eV/atom

Corrected total energy

-126.1940

Raw total energy

-126.1940

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

47.4351

Total magnetisation

-0.0001

μB

Additional Information

Prototype ID

A6B7C16_3_spg225

Decomposition

NdSmTm4 Nd6SmTm2 Sm

Computed at

2023-07-01 04:32:03.153994

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: agm005719782).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005719782
data_agm005719782
_cell_length_a     11.19617
_cell_length_b     11.19617
_cell_length_c     11.19617
_cell_angle_alpha  59.99999
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       992.41477
_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
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Nd4 Nd 0.00000 0.50000 0.50000 1.00000
  Nd5 Nd 0.50000 0.00000 0.00000 1.00000
  Nd6 Nd 0.00000 0.00000 0.50000 1.00000
  Nd7 Nd 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.26051 0.73949 0.26051 1.00000
  Sm2 Sm 0.73949 0.26051 0.73949 1.00000
  Sm3 Sm 0.73949 0.26051 0.26051 1.00000
  Sm4 Sm 0.26051 0.73949 0.73949 1.00000
  Sm5 Sm 0.73949 0.73949 0.26051 1.00000
  Sm6 Sm 0.26051 0.26051 0.73949 1.00000
  Tm1 Tm 0.87063 0.87063 0.38811 1.00000
  Tm2 Tm 0.87063 0.87063 0.87063 1.00000
  Tm3 Tm 0.87063 0.38811 0.87063 1.00000
  Tm4 Tm 0.38811 0.87063 0.87063 1.00000
  Tm5 Tm 0.12937 0.12937 0.12937 1.00000
  Tm6 Tm 0.12937 0.12937 0.61189 1.00000
  Tm7 Tm 0.12937 0.61189 0.12937 1.00000
  Tm8 Tm 0.61189 0.12937 0.12937 1.00000
  Tm9 Tm 0.65101 0.65101 0.04698 1.00000
  Tm10 Tm 0.65101 0.65101 0.65101 1.00000
  Tm11 Tm 0.65101 0.04698 0.65101 1.00000
  Tm12 Tm 0.04698 0.65101 0.65101 1.00000
  Tm13 Tm 0.34899 0.34899 0.34899 1.00000
  Tm14 Tm 0.34899 0.34899 0.95302 1.00000
  Tm15 Tm 0.34899 0.95302 0.34899 1.00000
  Tm16 Tm 0.95302 0.34899 0.34899 1.00000

Get direct link