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Ca4Ac3Mg4

Alexandria ALEX

Alex-ID: agm003379504 · Space group: Immm (#71)

Basic Information

Formula
Ca4Ac3Mg4
Alex-ID
agm003379504
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
409.97
ų
Cell a
3.8328
Å
Cell b
10.4859
Å
Cell c
11.6282
Å
α angle
116.80
°
β angle
99.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Ac3Mg4
Ca
4.00 · 36.4%
Ac
3.00 · 27.3%
Mg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0822
eV/atom
Formation energy
0.0142
eV/atom
Corrected total energy
-26.5558
eV
Raw total energy
-26.5558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_23_spg71

Decomposition

CaAcMg2 Ca Ac

Computed at

2022-02-09 04:28:45.137107

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: agm003379504).

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 agm003379504
data_agm003379504
_cell_length_a     3.83279
_cell_length_b     10.48592
_cell_length_c     11.62820
_cell_angle_alpha  116.80038
_cell_angle_beta   99.48596
_cell_angle_gamma  90.00000
_cell_volume       409.96868
_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 0.33817 0.15001 0.67634 1.00000
  Ca2 Ca 0.66183 0.47368 0.32366 1.00000
  Ca3 Ca 0.66183 0.84999 0.32366 1.00000
  Ca4 Ca 0.33817 0.52632 0.67634 1.00000
  Ac1 Ac 0.09557 0.09557 0.19113 1.00000
  Ac2 Ac 0.90443 0.90443 0.80887 1.00000
  Ac3 Ac 0.00000 0.50000 0.00000 1.00000
  Mg1 Mg 0.26220 0.76220 0.52441 1.00000
  Mg2 Mg 0.73780 0.23780 0.47559 1.00000
  Mg3 Mg 0.50000 0.78325 0.00000 1.00000
  Mg4 Mg 0.50000 0.21675 1.00000 1.00000
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