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Ac(Nd2Sm)2

Alexandria ALEX

Alex-ID: agm036073733 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ac(Nd2Sm)2
Alex-ID
agm036073733
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
253.95
ų
Cell a
21.0287
Å
Cell b
21.0287
Å
Cell c
21.0287
Å
α angle
10.22
°
β angle
10.22
°
γ angle
10.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Nd2Sm)2
Ac
1.00 · 14.3%
Nd
4.00 · 57.1%
Sm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0664
eV/atom
Formation energy
0.0662
eV/atom
Corrected total energy
-32.1818
eV
Raw total energy
-32.1818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6715
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_85_spg160

Decomposition

Nd3Sm5 Ac Nd

Computed at

2025-05-25 18:21:13

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: agm036073733).

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 agm036073733
data_agm036073733
_cell_length_a     21.02871
_cell_length_b     21.02871
_cell_length_c     21.02871
_cell_angle_alpha  10.21507
_cell_angle_beta   10.21507
_cell_angle_gamma  10.21507
_cell_volume       253.95003
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.85696 0.85696 0.85696 1.00000
  Nd2 Nd 0.71616 0.71616 0.71616 1.00000
  Nd3 Nd 0.28384 0.28384 0.28384 1.00000
  Nd4 Nd 0.14304 0.14304 0.14304 1.00000
  Sm1 Sm 0.57051 0.57051 0.57051 1.00000
  Sm2 Sm 0.42949 0.42949 0.42949 1.00000
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