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Ce2Y2Th2Mg

Alexandria ALEX

Alex-ID: agm018249289 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ce2Y2Th2Mg
Alex-ID
agm018249289
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
205.34
ų
Cell a
16.6550
Å
Cell b
16.6550
Å
Cell c
16.6550
Å
α angle
167.83
°
β angle
167.83
°
γ angle
17.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Y2Th2Mg
Ce
2.00 · 28.6%
Y
2.00 · 28.6%
Th
2.00 · 28.6%
Mg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0314
eV/atom
Formation energy
-0.0150
eV/atom
Corrected total energy
-41.3380
eV
Raw total energy
-41.3380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
11.5582
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

Y2Mg Ce3Th CeTh3

Computed at

2025-05-20 23:59:09

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: agm018249289).

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 agm018249289
data_agm018249289
_cell_length_a     16.65500
_cell_length_b     16.65500
_cell_length_c     16.65500
_cell_angle_alpha  167.82887
_cell_angle_beta   167.82887
_cell_angle_gamma  17.24525
_cell_volume       205.34315
_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 0.71540 0.71540 0.00000 1.00000
  Ce2 Ce 0.28460 0.28460 0.00000 1.00000
  Y1 Y 0.56748 0.56748 0.00000 1.00000
  Y2 Y 0.43252 0.43252 0.00000 1.00000
  Th1 Th 0.85724 0.85724 0.00000 1.00000
  Th2 Th 0.14276 0.14276 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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