Navigation

HEAS Data Platform · Materials Science Database

AcNd3Sm5

Alexandria ALEX

Alex-ID: agm005960247 · Space group: Cmcm (#63)

Basic Information

Formula
AcNd3Sm5
Alex-ID
agm005960247
Elements
3
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
635.93
ų
Cell a
10.0916
Å
Cell b
12.4123
Å
Cell c
7.1648
Å
α angle
125.22
°
β angle
90.00
°
γ angle
113.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNd3Sm5
Ac
2.00 · 11.1%
Nd
6.00 · 33.3%
Sm
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0760
eV/atom
Formation energy
0.0755
eV/atom
Corrected total energy
-82.7266
eV
Raw total energy
-82.7266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
25.2373
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

Nd3Sm5 Ac

Computed at

2023-08-01 03:46:17.504986

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: agm005960247).

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 agm005960247
data_agm005960247
_cell_length_a     10.09155
_cell_length_b     12.41233
_cell_length_c     7.16477
_cell_angle_alpha  125.22280
_cell_angle_beta   90.00000
_cell_angle_gamma  113.98600
_cell_volume       635.92693
_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 0.65806 0.00000 0.75000 1.00000
  Ac2 Ac 0.34194 0.00000 0.25000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.67198 0.34307 0.34324 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.32802 0.65693 0.65676 1.00000
  Nd5 Nd 0.67109 0.34307 0.84324 1.00000
  Nd6 Nd 0.32891 0.65693 0.15676 1.00000
  Sm1 Sm 0.31708 0.00000 0.75000 1.00000
  Sm2 Sm 0.66218 0.66422 0.91393 1.00000
  Sm3 Sm 0.00651 0.33721 0.08722 1.00000
  Sm4 Sm 0.33782 0.33578 0.08607 1.00000
  Sm5 Sm 0.66930 0.66279 0.41278 1.00000
  Sm6 Sm 0.68292 0.00000 0.25000 1.00000
  Sm7 Sm 0.00204 0.66422 0.41393 1.00000
  Sm8 Sm 0.99796 0.33578 0.58607 1.00000
  Sm9 Sm 0.33070 0.33721 0.58722 1.00000
  Sm10 Sm 0.99349 0.66279 0.91278 1.00000
Get direct link