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Ac3NdInNi

Alexandria ALEX

Alex-ID: agm005029596 · Space group: C2/m (#12)

Basic Information

Formula
Ac3NdInNi
Alex-ID
agm005029596
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
404.30
ų
Cell a
9.6740
Å
Cell b
9.6740
Å
Cell c
6.4312
Å
α angle
109.12
°
β angle
109.12
°
γ angle
45.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3NdInNi
Ac
6.00 · 50.0%
Nd
2.00 · 16.7%
In
2.00 · 16.7%
Ni
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0546
eV/atom
Formation energy
-0.2100
eV/atom
Corrected total energy
-53.8228
eV
Raw total energy
-53.8228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0228
eV
DOS at Fermi level
12.6901
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_444_spg12

Decomposition

Ac12InNi6 Ac4NdIn3 Nd12InNi6 Ac

Computed at

2022-07-06 12:28:40.567651

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: agm005029596).

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 agm005029596
data_agm005029596
_cell_length_a     9.67404
_cell_length_b     9.67404
_cell_length_c     6.43117
_cell_angle_alpha  109.12401
_cell_angle_beta   109.12401
_cell_angle_gamma  45.95474
_cell_volume       404.30390
_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 0.18840 0.18840 0.68047 1.00000
  Ac2 Ac 0.13712 0.62878 0.88749 1.00000
  Ac3 Ac 0.62878 0.13712 0.88749 1.00000
  Ac4 Ac 0.37122 0.86288 0.11251 1.00000
  Ac5 Ac 0.86288 0.37122 0.11251 1.00000
  Ac6 Ac 0.81160 0.81160 0.31953 1.00000
  Nd1 Nd 0.26310 0.73690 0.50000 1.00000
  Nd2 Nd 0.73690 0.26310 0.50000 1.00000
  In1 In 0.68787 0.68787 0.68706 1.00000
  In2 In 0.31213 0.31213 0.31294 1.00000
  Ni1 Ni 0.99848 0.99848 0.79973 1.00000
  Ni2 Ni 0.00152 0.00152 0.20027 1.00000
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