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Ac2NdCd3

Alexandria ALEX

Alex-ID: agm017261400 · Space group: Cmmm (#65)

Basic Information

Formula
Ac2NdCd3
Alex-ID
agm017261400
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
384.51
ų
Cell a
9.0271
Å
Cell b
9.0271
Å
Cell c
7.8707
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2NdCd3
Ac
4.00 · 33.3%
Nd
2.00 · 16.7%
Cd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-0.2887
eV/atom
Corrected total energy
-34.9848
eV
Raw total energy
-34.9848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
15.4676
Total magnetisation
-0.0077
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

NdCd AcCd

Computed at

2025-03-14 11:22:49

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: agm017261400).

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 agm017261400
data_agm017261400
_cell_length_a     9.02715
_cell_length_b     9.02715
_cell_length_c     7.87074
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.16617
_cell_volume       384.50599
_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 0.50000 0.50000 0.50000 1.00000
  Ac2 Ac 0.50000 0.50000 0.00000 1.00000
  Ac3 Ac 0.83450 0.16550 0.00000 1.00000
  Ac4 Ac 0.16550 0.83450 0.00000 1.00000
  Nd1 Nd 0.83404 0.16596 0.50000 1.00000
  Nd2 Nd 0.16596 0.83404 0.50000 1.00000
  Cd1 Cd 0.32800 0.67200 0.26812 1.00000
  Cd2 Cd 0.00000 0.00000 0.74044 1.00000
  Cd3 Cd 0.67200 0.32800 0.73188 1.00000
  Cd4 Cd 0.32800 0.67200 0.73188 1.00000
  Cd5 Cd 0.67200 0.32800 0.26812 1.00000
  Cd6 Cd 0.00000 0.00000 0.25956 1.00000
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