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Ce2Mg2Zn

Alexandria ALEX

Alex-ID: agm005963580 · Space group: Immm (#71)

Basic Information

Formula
Ce2Mg2Zn
Alex-ID
agm005963580
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
121.21
ų
Cell a
4.6564
Å
Cell b
3.1574
Å
Cell c
8.7103
Å
α angle
79.58
°
β angle
74.49
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Mg2Zn
Ce
2.00 · 40.0%
Mg
2.00 · 40.0%
Zn
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
-0.0729
eV/atom
Corrected total energy
-16.6996
eV
Raw total energy
-16.6996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
9.3629
Total magnetisation
1.6562
μB

Additional Information

Prototype ID

AB2C2_2549_spg71

Decomposition

CeMgZn2 CeMg3 Ce

Computed at

2023-08-05 19:17:55.098499

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: agm005963580).

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 agm005963580
data_agm005963580
_cell_length_a     4.65642
_cell_length_b     3.15739
_cell_length_c     8.71029
_cell_angle_alpha  79.57630
_cell_angle_beta   74.49461
_cell_angle_gamma  89.99325
_cell_volume       121.20512
_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 0.78217 0.58192 0.83538 1.00000
  Ce2 Ce 0.61779 0.41808 0.16468 1.00000
  Mg1 Mg 0.99520 0.79508 0.40979 1.00000
  Mg2 Mg 0.40473 0.20478 0.59020 1.00000
  Zn1 Zn 0.20003 0.00006 0.99995 1.00000
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