Navigation

HEAS Data Platform · Materials Science Database

Ac4Nd3Sm4

Alexandria ALEX

Alex-ID: agm005704049 · Space group: Immm (#71)

Basic Information

Formula
Ac4Nd3Sm4
Alex-ID
agm005704049
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
417.97
ų
Cell a
3.8015
Å
Cell b
5.2766
Å
Cell c
21.0846
Å
α angle
97.13
°
β angle
95.10
°
γ angle
90.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Nd3Sm4
Ac
4.00 · 36.4%
Nd
3.00 · 27.3%
Sm
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
0.0369
eV/atom
Corrected total energy
-49.2395
eV
Raw total energy
-49.2395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0237
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

Nd3Sm5 Ac Nd

Computed at

2023-07-02 01:15:18.132913

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: agm005704049).

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 agm005704049
data_agm005704049
_cell_length_a     3.80153
_cell_length_b     5.27661
_cell_length_c     21.08458
_cell_angle_alpha  97.13452
_cell_angle_beta   95.09982
_cell_angle_gamma  90.06976
_cell_volume       417.97138
_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 0.54680 0.54633 0.09317 1.00000
  Ac2 Ac 0.45322 0.45369 0.90682 1.00000
  Ac3 Ac 0.81751 0.81773 0.63464 1.00000
  Ac4 Ac 0.18243 0.18230 0.36536 1.00000
  Nd1 Nd 0.63592 0.63553 0.27194 1.00000
  Nd2 Nd 0.36406 0.36450 0.72808 1.00000
  Nd3 Nd 0.00000 0.00001 0.99999 1.00000
  Sm1 Sm 0.09280 0.09242 0.18558 1.00000
  Sm2 Sm 0.27153 0.27164 0.54296 1.00000
  Sm3 Sm 0.72839 0.72837 0.45702 1.00000
  Sm4 Sm 0.90721 0.90761 0.81444 1.00000
Get direct link