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Ac3CeMg4

Alexandria ALEX

Alex-ID: agm046820342 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Ac3CeMg4
Alex-ID
agm046820342
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
266.07
ų
Cell a
4.0570
Å
Cell b
5.7260
Å
Cell c
11.4536
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3CeMg4
Ac
3.00 · 37.5%
Ce
1.00 · 12.5%
Mg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0643
eV/atom
Formation energy
-0.0265
eV/atom
Corrected total energy
-24.8498
eV
Raw total energy
-24.8498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.5349
Total magnetisation
1.1227
μB

Additional Information

Prototype ID

AB3C4_311_spg25

Decomposition

Ac Ce AcMg2

Computed at

2025-02-24 23:24:55

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: agm046820342).

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 agm046820342
data_agm046820342
_cell_length_a     4.05697
_cell_length_b     5.72600
_cell_length_c     11.45364
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       266.07075
_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
  Ac1 Ac 0.00000 0.00000 0.74684 1.00000
  Ac2 Ac 0.00000 0.50000 0.00000 1.00000
  Ac3 Ac 0.00000 0.00000 0.25316 1.00000
  Ce1 Ce 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.26016 1.00000
  Mg3 Mg 0.50000 0.00000 0.50000 1.00000
  Mg4 Mg 0.50000 0.50000 0.73984 1.00000
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