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Ca14AcLa

Alexandria ALEX

Alex-ID: agm005803696 · Space group: P4/mmm (#123)

Basic Information

Formula
Ca14AcLa
Alex-ID
agm005803696
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
674.32
ų
Cell a
7.8121
Å
Cell b
7.8121
Å
Cell c
11.0491
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca14AcLa
Ca
14.00 · 87.5%
Ac
1.00 · 6.3%
La
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
0.0481
eV/atom
Corrected total energy
-36.2945
eV
Raw total energy
-36.2945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
25.9754
Total magnetisation
0.8328
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

AcLa11 Ca Ac

Computed at

2023-07-18 14:28:52.278195

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: agm005803696).

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 agm005803696
data_agm005803696
_cell_length_a     7.81214
_cell_length_b     7.81214
_cell_length_c     11.04905
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99736
_cell_volume       674.31863
_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 0.37532 0.62468 0.50000 1.00000
  Ca2 Ca 0.87474 0.12526 0.50000 1.00000
  Ca3 Ca 0.87503 0.62511 0.00000 1.00000
  Ca4 Ca 0.87529 0.62519 0.50000 1.00000
  Ca5 Ca 0.37489 0.12497 0.00000 1.00000
  Ca6 Ca 0.37481 0.12471 0.50000 1.00000
  Ca7 Ca 0.62313 0.87313 0.74933 1.00000
  Ca8 Ca 0.62313 0.87313 0.25067 1.00000
  Ca9 Ca 0.12687 0.37687 0.74933 1.00000
  Ca10 Ca 0.12687 0.37687 0.25067 1.00000
  Ca11 Ca 0.12688 0.87312 0.74937 1.00000
  Ca12 Ca 0.12688 0.87312 0.25063 1.00000
  Ca13 Ca 0.62312 0.37688 0.74927 1.00000
  Ca14 Ca 0.62312 0.37688 0.25073 1.00000
  Ac1 Ac 0.87468 0.12532 0.00000 1.00000
  La1 La 0.37526 0.62474 0.00000 1.00000
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