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AcNd7Cd4

Alexandria ALEX

Alex-ID: agm003666068 · Space group: C2/m (#12)

Basic Information

Formula
AcNd7Cd4
Alex-ID
agm003666068
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.97
ų
Cell a
6.0565
Å
Cell b
9.2959
Å
Cell c
8.1095
Å
α angle
69.69
°
β angle
68.07
°
γ angle
70.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNd7Cd4
Ac
1.00 · 8.3%
Nd
7.00 · 58.3%
Cd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2130
eV/atom
Formation energy
0.0052
eV/atom
Corrected total energy
-41.1463
eV
Raw total energy
-41.1463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
14.7893
Total magnetisation
0.2912
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

NdCd Ac Nd

Computed at

2022-04-08 16:58:55.764019

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: agm003666068).

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 agm003666068
data_agm003666068
_cell_length_a     6.05645
_cell_length_b     9.29588
_cell_length_c     8.10946
_cell_angle_alpha  69.68786
_cell_angle_beta   68.07337
_cell_angle_gamma  70.98837
_cell_volume       386.97353
_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 0.79631 0.88198 0.52539 1.00000
  Nd2 Nd 0.20369 0.11802 0.47461 1.00000
  Nd3 Nd 0.06874 0.58955 0.27297 1.00000
  Nd4 Nd 0.93126 0.41045 0.72703 1.00000
  Nd5 Nd 0.26892 0.68582 0.77635 1.00000
  Nd6 Nd 0.50000 0.00000 0.00000 1.00000
  Nd7 Nd 0.73108 0.31418 0.22365 1.00000
  Cd1 Cd 0.53439 0.29405 0.63717 1.00000
  Cd2 Cd 0.46561 0.70595 0.36283 1.00000
  Cd3 Cd 0.68451 0.65946 0.97153 1.00000
  Cd4 Cd 0.31549 0.34054 0.02847 1.00000
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