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CaAc8Nd3

Alexandria ALEX

Alex-ID: agm006008917 · Space group: I222 (#23)

Basic Information

Formula
CaAc8Nd3
Alex-ID
agm006008917
Elements
3
Sites
12
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
527.19
ų
Cell a
9.9279
Å
Cell b
9.9279
Å
Cell c
9.9279
Å
α angle
73.06
°
β angle
122.07
°
γ angle
139.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAc8Nd3
Ca
1.00 · 8.3%
Ac
8.00 · 66.7%
Nd
3.00 · 25.0%

Energy & Stability

Energy above hull
0.3386
eV/atom
Formation energy
0.3386
eV/atom
Corrected total energy
-45.1231
eV
Raw total energy
-45.1231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.3506
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_280_spg23

Decomposition

Ca Ac Nd

Computed at

2023-09-07 20:29:44.857521

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: agm006008917).

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 agm006008917
data_agm006008917
_cell_length_a     9.92789
_cell_length_b     9.92788
_cell_length_c     9.92790
_cell_angle_alpha  73.06394
_cell_angle_beta   122.06592
_cell_angle_gamma  139.50036
_cell_volume       527.19300
_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
  Ca1 Ca 1.00000 0.00000 1.00000 1.00000
  Ac1 Ac 0.53844 0.26419 0.09214 1.00000
  Ac2 Ac 0.46156 0.55370 0.72574 1.00000
  Ac3 Ac 0.82796 0.73581 0.27426 1.00000
  Ac4 Ac 0.17205 0.44631 0.90786 1.00000
  Ac5 Ac 0.32479 0.38044 0.35804 1.00000
  Ac6 Ac 0.67521 0.03326 0.05566 1.00000
  Ac7 Ac 0.97760 0.61956 0.94435 1.00000
  Ac8 Ac 0.02240 0.96674 0.64196 1.00000
  Nd1 Nd 0.50000 0.88614 0.38614 1.00000
  Nd2 Nd 0.50000 0.11386 0.61386 1.00000
  Nd3 Nd 1.00000 0.50000 0.50000 1.00000
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