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Ca2Ac2Mg3

Alexandria ALEX

Alex-ID: agm005559080 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ca2Ac2Mg3
Alex-ID
agm005559080
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
251.67
ų
Cell a
4.0981
Å
Cell b
3.9424
Å
Cell c
15.7115
Å
α angle
90.00
°
β angle
82.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ac2Mg3
Ca
2.00 · 28.6%
Ac
2.00 · 28.6%
Mg
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0648
eV/atom
Formation energy
-0.0154
eV/atom
Corrected total energy
-17.1123
eV
Raw total energy
-17.1123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
8.1077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_139_spg65

Decomposition

CaAcMg2 Ca Ac

Computed at

2023-06-09 09:22:01.015884

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: agm005559080).

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 agm005559080
data_agm005559080
_cell_length_a     4.09806
_cell_length_b     3.94243
_cell_length_c     15.71154
_cell_angle_alpha  90.00000
_cell_angle_beta   82.50639
_cell_angle_gamma  90.00000
_cell_volume       251.67213
_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 0.69809 0.50000 0.60382 1.00000
  Ca2 Ca 0.30191 0.50000 0.39618 1.00000
  Ac1 Ac 0.56693 0.50000 0.86615 1.00000
  Ac2 Ac 0.43307 0.50000 0.13385 1.00000
  Mg1 Mg 0.86373 0.00000 0.27255 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Mg3 Mg 0.13627 0.00000 0.72745 1.00000
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