Nd3(Sm4Th)2

Alexandria ALEX

Alex-ID: agm005648832 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Nd3(Sm4Th)2

Alex-ID

agm005648832

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

893.01

Å³

Cell a

12.7679

Cell b

6.6445

Cell c

16.4387

α angle

102.50

β angle

76.37

γ angle

138.69

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd3(Sm4Th)2

6.00 · 23.1%

16.00 · 61.5%

4.00 · 15.4%

Energy & Stability

Energy above hull

0.1273

eV/atom

Formation energy

0.1252

eV/atom

Corrected total energy

-130.6441

Raw total energy

-130.6441

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0102

DOS at Fermi level

38.6377

Total magnetisation

0.0001

μB

Additional Information

Prototype ID

A2B3C8_549_spg2

Decomposition

Nd3Sm5 SmTh4 NdSm5

Computed at

2023-06-19 00:56:46.471775

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: agm005648832).

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 agm005648832
data_agm005648832
_cell_length_a     12.76794
_cell_length_b     6.64450
_cell_length_c     16.43872
_cell_angle_alpha  102.49792
_cell_angle_beta   76.37195
_cell_angle_gamma  138.69012
_cell_volume       893.01223
_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 0.36284 0.35102 0.28010 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.84898 0.45832 0.79069 1.00000
  Nd4 Nd 0.15102 0.54168 0.20931 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Nd6 Nd 0.63716 0.64898 0.71990 1.00000
  Sm1 Sm 0.75341 0.93560 0.18527 1.00000
  Sm2 Sm 0.66471 0.65502 0.40092 1.00000
  Sm3 Sm 0.04569 0.24789 0.80232 1.00000
  Sm4 Sm 0.59641 0.47666 0.91262 1.00000
  Sm5 Sm 0.53553 0.06777 0.27525 1.00000
  Sm6 Sm 0.86397 0.40242 0.37704 1.00000
  Sm7 Sm 0.22527 0.90503 0.42668 1.00000
  Sm8 Sm 0.79989 0.21420 0.99787 1.00000
  Sm9 Sm 0.20011 0.78580 0.00213 1.00000
  Sm10 Sm 0.77473 0.09497 0.57332 1.00000
  Sm11 Sm 0.95431 0.75211 0.19768 1.00000
  Sm12 Sm 0.46447 0.93223 0.72475 1.00000
  Sm13 Sm 0.40359 0.52334 0.08738 1.00000
  Sm14 Sm 0.13603 0.59758 0.62296 1.00000
  Sm15 Sm 0.33529 0.34498 0.59908 1.00000
  Sm16 Sm 0.24659 0.06440 0.81473 1.00000
  Th1 Th 0.53595 0.21884 0.09846 1.00000
  Th2 Th 0.92773 0.79170 0.57879 1.00000
  Th3 Th 0.07227 0.20830 0.42121 1.00000
  Th4 Th 0.46405 0.78116 0.90154 1.00000

Get direct link