Navigation

HEAS Data Platform · Materials Science Database

Ac4Nd2Sm5

Alexandria ALEX

Alex-ID: agm005647110 · Space group: C2/m (#12)

Basic Information

Formula
Ac4Nd2Sm5
Alex-ID
agm005647110
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
416.71
ų
Cell a
5.3714
Å
Cell b
8.3579
Å
Cell c
11.3781
Å
α angle
121.87
°
β angle
103.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Nd2Sm5
Ac
4.00 · 36.4%
Nd
2.00 · 18.2%
Sm
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0418
eV/atom
Formation energy
0.0414
eV/atom
Corrected total energy
-49.1402
eV
Raw total energy
-49.1402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.9664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_527_spg12

Decomposition

Nd3Sm5 NdSm5 Ac

Computed at

2023-06-22 06:15:22.928315

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: agm005647110).

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 agm005647110
data_agm005647110
_cell_length_a     5.37139
_cell_length_b     8.35791
_cell_length_c     11.37806
_cell_angle_alpha  121.86814
_cell_angle_beta   103.65302
_cell_angle_gamma  90.00000
_cell_volume       416.71411
_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
  Ac1 Ac 0.31785 0.54648 0.63570 1.00000
  Ac2 Ac 0.04422 0.35790 0.08844 1.00000
  Ac3 Ac 0.68215 0.45352 0.36430 1.00000
  Ac4 Ac 0.95578 0.64210 0.91156 1.00000
  Nd1 Nd 0.40765 0.26507 0.81531 1.00000
  Nd2 Nd 0.59235 0.73493 0.18469 1.00000
  Sm1 Sm 0.77370 0.17391 0.54740 1.00000
  Sm2 Sm 0.22630 0.82609 0.45260 1.00000
  Sm3 Sm 0.86117 0.91401 0.72235 1.00000
  Sm4 Sm 0.50000 0.00000 0.00000 1.00000
  Sm5 Sm 0.13883 0.08599 0.27765 1.00000
Get direct link