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Ca2Y2Mg5

Alexandria ALEX

Alex-ID: agm009357516 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Y2Mg5
Alex-ID
agm009357516
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.64
ų
Cell a
6.9950
Å
Cell b
6.9950
Å
Cell c
11.2994
Å
α angle
74.03
°
β angle
74.03
°
γ angle
29.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Y2Mg5
Ca
2.00 · 22.2%
Y
2.00 · 22.2%
Mg
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0869
eV/atom
Formation energy
-0.0195
eV/atom
Corrected total energy
-25.0784
eV
Raw total energy
-25.0784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0590
eV
DOS at Fermi level
8.0831
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_485_spg2

Decomposition

YMg Ca CaMg2

Computed at

2024-05-04 12:42:06.428858

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: agm009357516).

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 agm009357516
data_agm009357516
_cell_length_a     6.99497
_cell_length_b     6.99497
_cell_length_c     11.29945
_cell_angle_alpha  74.03056
_cell_angle_beta   74.03056
_cell_angle_gamma  29.32975
_cell_volume       259.63633
_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 0.31464 0.31464 0.22738 1.00000
  Ca2 Ca 0.68536 0.68536 0.77262 1.00000
  Y1 Y 0.02217 0.02217 0.32802 1.00000
  Y2 Y 0.97783 0.97783 0.67198 1.00000
  Mg1 Mg 0.33995 0.33995 0.91247 1.00000
  Mg2 Mg 0.66005 0.66005 0.08753 1.00000
  Mg3 Mg 0.66187 0.66187 0.47445 1.00000
  Mg4 Mg 0.33813 0.33813 0.52555 1.00000
  Mg5 Mg 0.00000 0.00000 0.00000 1.00000
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