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Ca2DyMg9

Alexandria ALEX

Alex-ID: agm005944500 · Space group: R-3m (#166)

Basic Information

Formula
Ca2DyMg9
Alex-ID
agm005944500
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
319.51
ų
Cell a
6.1142
Å
Cell b
6.1142
Å
Cell c
10.4813
Å
α angle
73.04
°
β angle
73.04
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2DyMg9
Ca
2.00 · 16.7%
Dy
1.00 · 8.3%
Mg
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0389
eV/atom
Formation energy
-0.0438
eV/atom
Corrected total energy
-23.4844
eV
Raw total energy
-23.4844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

DyMg7 DyMg3 CaMg2

Computed at

2023-07-24 10:58:21.355070

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: agm005944500).

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 agm005944500
data_agm005944500
_cell_length_a     6.11424
_cell_length_b     6.11424
_cell_length_c     10.48126
_cell_angle_alpha  73.04175
_cell_angle_beta   73.04175
_cell_angle_gamma  59.99999
_cell_volume       319.51022
_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 0.85840 0.85840 0.42479 1.00000
  Ca2 Ca 0.14160 0.14160 0.57521 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.66642 0.66642 0.00074 1.00000
  Mg2 Mg 0.33358 0.33358 0.99926 1.00000
  Mg3 Mg 0.50000 0.50000 0.50000 1.00000
  Mg4 Mg 0.41663 0.41663 0.24643 1.00000
  Mg5 Mg 0.92031 0.41663 0.24643 1.00000
  Mg6 Mg 0.41663 0.92031 0.24643 1.00000
  Mg7 Mg 0.58337 0.58337 0.75357 1.00000
  Mg8 Mg 0.58337 0.07969 0.75357 1.00000
  Mg9 Mg 0.07969 0.58337 0.75357 1.00000
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