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Ca5Ac4Nd

Alexandria ALEX

Alex-ID: agm006123777 · Space group: C2/m (#12)

Basic Information

Formula
Ca5Ac4Nd
Alex-ID
agm006123777
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
446.18
ų
Cell a
3.8699
Å
Cell b
12.1317
Å
Cell c
15.3582
Å
α angle
140.84
°
β angle
97.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Ac4Nd
Ca
5.00 · 50.0%
Ac
4.00 · 40.0%
Nd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1681
eV/atom
Formation energy
0.1681
eV/atom
Corrected total energy
-29.5353
eV
Raw total energy
-29.5353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7999
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_439_spg12

Decomposition

Ca Ac Nd

Computed at

2023-10-10 22:27:21

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: agm006123777).

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 agm006123777
data_agm006123777
_cell_length_a     3.86990
_cell_length_b     12.13173
_cell_length_c     15.35817
_cell_angle_alpha  140.83985
_cell_angle_beta   97.23782
_cell_angle_gamma  90.00000
_cell_volume       446.17767
_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 0.16954 0.39492 0.33908 1.00000
  Ca2 Ca 0.16955 0.78854 0.33909 1.00000
  Ca3 Ca 0.83045 0.21146 0.66091 1.00000
  Ca4 Ca 0.50000 0.50000 0.00000 1.00000
  Ca5 Ca 0.83046 0.60508 0.66092 1.00000
  Ac1 Ac 0.65769 0.07428 0.31539 1.00000
  Ac2 Ac 0.01520 0.27699 0.03040 1.00000
  Ac3 Ac 0.34231 0.92572 0.68461 1.00000
  Ac4 Ac 0.98480 0.72301 0.96960 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
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