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Ce2MgAu3

Alexandria ALEX

Alex-ID: agm033588245 · Space group: Immm (#71)

Basic Information

Formula
Ce2MgAu3
Alex-ID
agm033588245
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
277.58
ų
Cell a
8.7990
Å
Cell b
8.7990
Å
Cell c
8.7990
Å
α angle
146.66
°
β angle
131.57
°
γ angle
60.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2MgAu3
Ce
4.00 · 33.3%
Mg
2.00 · 16.7%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
-0.6170
eV/atom
Corrected total energy
-53.9923
eV
Raw total energy
-53.9923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
27.0668
Total magnetisation
3.7890
μB

Additional Information

Prototype ID

AB2C3_1321_spg12

Decomposition

CeMgAu2 CeAu

Computed at

2025-04-14 03:55:40

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: agm033588245).

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 agm033588245
data_agm033588245
_cell_length_a     8.79904
_cell_length_b     8.79904
_cell_length_c     8.79904
_cell_angle_alpha  146.65853
_cell_angle_beta   131.57035
_cell_angle_gamma  60.06952
_cell_volume       277.57709
_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
  Ce1 Ce 0.50000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Ce3 Ce 0.83581 0.33581 0.50000 1.00000
  Ce4 Ce 0.16419 0.66419 0.50000 1.00000
  Mg1 Mg 0.66955 0.66955 0.00000 1.00000
  Mg2 Mg 0.33045 0.33045 0.00000 1.00000
  Au1 Au 0.73370 0.50000 0.23370 1.00000
  Au2 Au 0.26630 0.50000 0.76630 1.00000
  Au3 Au 0.08673 0.82951 0.25722 1.00000
  Au4 Au 0.42772 0.17049 0.25722 1.00000
  Au5 Au 0.57228 0.82951 0.74278 1.00000
  Au6 Au 0.91327 0.17049 0.74278 1.00000
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