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Ca5AcMg6

Alexandria ALEX

Alex-ID: agm006113834 · Space group: Immm (#71)

Basic Information

Formula
Ca5AcMg6
Alex-ID
agm006113834
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
382.45
ų
Cell a
5.6988
Å
Cell b
7.8662
Å
Cell c
9.8039
Å
α angle
66.34
°
β angle
73.39
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5AcMg6
Mg
6.00 · 50.0%
Ca
5.00 · 41.7%
Ac
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-0.0796
eV/atom
Corrected total energy
-24.6414
eV
Raw total energy
-24.6414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2315
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

CaAcMg2 Ca CaMg2

Computed at

2023-08-31 18:40:29.304031

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: agm006113834).

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 agm006113834
data_agm006113834
_cell_length_a     5.69875
_cell_length_b     7.86618
_cell_length_c     9.80386
_cell_angle_alpha  66.33783
_cell_angle_beta   73.39470
_cell_angle_gamma  89.99234
_cell_volume       382.44696
_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
  Mg1 Mg 0.83300 0.57501 0.33991 1.00000
  Mg2 Mg 0.83282 0.08558 0.33971 1.00000
  Mg3 Mg 0.50009 0.73857 0.00001 1.00000
  Mg4 Mg 0.49991 0.26143 0.99999 1.00000
  Mg5 Mg 0.16718 0.91442 0.66029 1.00000
  Mg6 Mg 0.16700 0.42499 0.66009 1.00000
  Ca1 Ca 0.66209 0.16362 0.67261 1.00000
  Ca2 Ca 0.33450 0.33270 0.33470 1.00000
  Ca3 Ca 0.00000 0.50000 0.00000 1.00000
  Ca4 Ca 0.66550 0.66730 0.66530 1.00000
  Ca5 Ca 0.33791 0.83638 0.32739 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
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