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Ca(AcLa3)2

Alexandria ALEX

Alex-ID: agm005656713 · Space group: C2/c (#15)

Basic Information

Formula
Ca(AcLa3)2
Alex-ID
agm005656713
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
705.20
ų
Cell a
6.3448
Å
Cell b
14.6001
Å
Cell c
14.6001
Å
α angle
31.58
°
β angle
95.13
°
γ angle
95.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(AcLa3)2
Ca
2.00 · 11.1%
Ac
4.00 · 22.2%
La
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1317
eV/atom
Formation energy
0.1316
eV/atom
Corrected total energy
-77.1990
eV
Raw total energy
-77.1990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
27.7693
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C6_1973_spg15

Decomposition

AcLa11 Ca Ac

Computed at

2023-07-07 00:12:45.335280

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: agm005656713).

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 agm005656713
data_agm005656713
_cell_length_a     6.34479
_cell_length_b     14.60011
_cell_length_c     14.60012
_cell_angle_alpha  31.57916
_cell_angle_beta   95.12576
_cell_angle_gamma  95.12576
_cell_volume       705.20009
_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 0.25000 0.35581 0.64419 1.00000
  Ca2 Ca 0.75000 0.64419 0.35581 1.00000
  Ac1 Ac 0.25162 0.62338 0.89148 1.00000
  Ac2 Ac 0.24838 0.10852 0.37662 1.00000
  Ac3 Ac 0.74838 0.37662 0.10852 1.00000
  Ac4 Ac 0.75162 0.89148 0.62338 1.00000
  La1 La 0.36744 0.71888 0.55786 1.00000
  La2 La 0.13256 0.44214 0.28112 1.00000
  La3 La 0.63256 0.28112 0.44214 1.00000
  La4 La 0.86744 0.55786 0.71888 1.00000
  La5 La 0.82976 0.99971 0.27840 1.00000
  La6 La 0.67024 0.72160 0.00029 1.00000
  La7 La 0.17024 0.00029 0.72160 1.00000
  La8 La 0.32976 0.27840 0.99971 1.00000
  La9 La 0.22845 0.80111 0.08157 1.00000
  La10 La 0.27155 0.91843 0.19889 1.00000
  La11 La 0.77155 0.19889 0.91843 1.00000
  La12 La 0.72845 0.08157 0.80111 1.00000
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