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CeThMg2

Alexandria ALEX

Alex-ID: agm005777779 · Space group: Pmma (#51)

Basic Information

Formula
CeThMg2
Alex-ID
agm005777779
Elements
3
Sites
8
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
216.06
ų
Cell a
5.4283
Å
Cell b
6.5564
Å
Cell c
8.9303
Å
α angle
137.17
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeThMg2
Ce
2.00 · 25.0%
Th
2.00 · 25.0%
Mg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1077
eV/atom
Formation energy
0.0797
eV/atom
Corrected total energy
-32.4534
eV
Raw total energy
-32.4534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
13.7948
Total magnetisation
1.1801
μB

Additional Information

Prototype ID

ABC2_43_spg59

Decomposition

CeTh3 CeMg3

Computed at

2023-07-12 05:57:52.142223

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: agm005777779).

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 agm005777779
data_agm005777779
_cell_length_a     5.42833
_cell_length_b     6.55638
_cell_length_c     8.93033
_cell_angle_alpha  137.17369
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       216.05530
_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 0.25000 0.12707 0.62659 1.00000
  Ce2 Ce 0.75000 0.87293 0.37341 1.00000
  Th1 Th 0.75000 0.36374 0.36390 1.00000
  Th2 Th 0.25000 0.63626 0.63610 1.00000
  Mg1 Mg 0.25000 0.39337 0.14009 1.00000
  Mg2 Mg 0.75000 0.60663 0.85991 1.00000
  Mg3 Mg 0.75000 0.11272 0.85979 1.00000
  Mg4 Mg 0.25000 0.88728 0.14021 1.00000
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