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Ac2Nd5Sm3

Alexandria ALEX

Alex-ID: agm005607226 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Ac2Nd5Sm3
Alex-ID
agm005607226
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
752.73
ų
Cell a
11.1583
Å
Cell b
10.6228
Å
Cell c
11.7823
Å
α angle
132.29
°
β angle
133.23
°
γ angle
62.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Nd5Sm3
Ac
4.00 · 20.0%
Nd
10.00 · 50.0%
Sm
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1994
eV/atom
Formation energy
0.1991
eV/atom
Corrected total energy
-88.5168
eV
Raw total energy
-88.5168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
32.0860
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Nd3Sm5 Ac Nd

Computed at

2023-06-25 00:06:30.474778

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: agm005607226).

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 agm005607226
data_agm005607226
_cell_length_a     11.15834
_cell_length_b     10.62278
_cell_length_c     11.78227
_cell_angle_alpha  132.28623
_cell_angle_beta   133.22813
_cell_angle_gamma  62.03641
_cell_volume       752.72537
_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 0.79417 0.00854 0.74824 1.00000
  Ac2 Ac 0.20583 0.99146 0.25176 1.00000
  Ac3 Ac 0.45407 0.73970 0.74824 1.00000
  Ac4 Ac 0.54593 0.26030 0.25176 1.00000
  Nd1 Nd 0.25956 0.50956 0.01913 1.00000
  Nd2 Nd 0.74044 0.49044 0.98087 1.00000
  Nd3 Nd 0.00013 0.75013 0.50026 1.00000
  Nd4 Nd 0.52149 0.27149 0.54299 1.00000
  Nd5 Nd 0.99987 0.24987 0.49974 1.00000
  Nd6 Nd 0.47851 0.72851 0.45701 1.00000
  Nd7 Nd 0.84512 0.60116 0.75991 1.00000
  Nd8 Nd 0.15488 0.39884 0.24009 1.00000
  Nd9 Nd 0.41479 0.15875 0.75991 1.00000
  Nd10 Nd 0.58521 0.84125 0.24009 1.00000
  Sm1 Sm 0.23166 0.98166 0.96332 1.00000
  Sm2 Sm 0.76834 0.01834 0.03668 1.00000
  Sm3 Sm 0.72211 0.46568 0.25321 1.00000
  Sm4 Sm 0.27789 0.53432 0.74679 1.00000
  Sm5 Sm 0.03110 0.78753 0.25321 1.00000
  Sm6 Sm 0.96890 0.21247 0.74679 1.00000
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