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Ca2YMg3

Alexandria ALEX

Alex-ID: agm014792129 · Space group: Imma (#74)

Basic Information

Formula
Ca2YMg3
Alex-ID
agm014792129
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
357.77
ų
Cell a
9.5676
Å
Cell b
9.5676
Å
Cell c
9.5676
Å
α angle
146.25
°
β angle
132.10
°
γ angle
59.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2YMg3
Ca
4.00 · 33.3%
Y
2.00 · 16.7%
Mg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-0.0855
eV/atom
Corrected total energy
-31.5275
eV
Raw total energy
-31.5275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
11.5300
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_128_spg9

Decomposition

YMg Ca CaMg2

Computed at

2025-04-15 06:54:41

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: agm014792129).

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 agm014792129
data_agm014792129
_cell_length_a     9.56764
_cell_length_b     9.56764
_cell_length_c     9.56764
_cell_angle_alpha  146.24546
_cell_angle_beta   132.10135
_cell_angle_gamma  59.87622
_cell_volume       357.77176
_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 0.08228 0.83228 0.25000 1.00000
  Ca2 Ca 0.75166 0.50166 0.25000 1.00000
  Ca3 Ca 0.91772 0.16772 0.75000 1.00000
  Ca4 Ca 0.24834 0.49834 0.75000 1.00000
  Y1 Y 0.41735 0.16735 0.25000 1.00000
  Y2 Y 0.58265 0.83265 0.75000 1.00000
  Mg1 Mg 0.34592 0.33141 0.01450 1.00000
  Mg2 Mg 0.18309 0.66859 0.51450 1.00000
  Mg3 Mg 0.00000 0.00000 0.00000 1.00000
  Mg4 Mg 0.65408 0.66859 0.98550 1.00000
  Mg5 Mg 0.50000 0.00000 0.50000 1.00000
  Mg6 Mg 0.81691 0.33141 0.48550 1.00000
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