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Ac2CeMg3

Alexandria ALEX

Alex-ID: agm033352412 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ac2CeMg3
Alex-ID
agm033352412
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
196.40
ų
Cell a
9.0350
Å
Cell b
9.0350
Å
Cell c
4.0149
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2CeMg3
Ac
2.00 · 33.3%
Ce
1.00 · 16.7%
Mg
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0830
eV/atom
Formation energy
-0.0079
eV/atom
Corrected total energy
-18.9817
eV
Raw total energy
-18.9817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
10.9086
Total magnetisation
1.0948
μB

Additional Information

Prototype ID

AB2C3_480_spg12

Decomposition

Ac Ce AcMg2

Computed at

2025-04-15 06:48:45

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: agm033352412).

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 agm033352412
data_agm033352412
_cell_length_a     9.03503
_cell_length_b     9.03503
_cell_length_c     4.01490
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.18371
_cell_volume       196.40056
_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 0.66705 0.33295 0.50000 1.00000
  Ac2 Ac 0.33295 0.66705 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.15886 0.84114 0.00000 1.00000
  Mg3 Mg 0.84114 0.15886 0.00000 1.00000
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