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CaAc6Mg

Alexandria ALEX

Alex-ID: agm005773669 · Space group: I4/mmm (#139)

Basic Information

Formula
CaAc6Mg
Alex-ID
agm005773669
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
335.73
ų
Cell a
5.6965
Å
Cell b
5.6965
Å
Cell c
11.1026
Å
α angle
75.14
°
β angle
75.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAc6Mg
Ca
1.00 · 12.5%
Ac
6.00 · 75.0%
Mg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
0.0097
eV/atom
Corrected total energy
-28.1697
eV
Raw total energy
-28.1697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0446
eV
DOS at Fermi level
10.9610
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_255_spg139

Decomposition

CaAcMg2 Ca Ac

Computed at

2023-07-24 23:02:16.322558

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: agm005773669).

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 agm005773669
data_agm005773669
_cell_length_a     5.69645
_cell_length_b     5.69645
_cell_length_c     11.10264
_cell_angle_alpha  75.13539
_cell_angle_beta   75.13520
_cell_angle_gamma  90.00002
_cell_volume       335.72943
_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 0.50000 0.50000 0.00000 1.00000
  Ac1 Ac 0.74900 0.74902 0.50198 1.00000
  Ac2 Ac 0.61739 0.11740 0.76518 1.00000
  Ac3 Ac 0.11740 0.61741 0.76518 1.00000
  Ac4 Ac 0.38261 0.88260 0.23482 1.00000
  Ac5 Ac 0.25100 0.25098 0.49802 1.00000
  Ac6 Ac 0.88260 0.38259 0.23482 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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