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Ce2Pm2Th2Mg

Alexandria ALEX

Alex-ID: agm017454515 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ce2Pm2Th2Mg
Alex-ID
agm017454515
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
209.43
ų
Cell a
16.9490
Å
Cell b
16.9490
Å
Cell c
16.9490
Å
α angle
168.03
°
β angle
168.03
°
γ angle
16.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pm2Th2Mg
Ce
2.00 · 28.6%
Pm
2.00 · 28.6%
Th
2.00 · 28.6%
Mg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0297
eV/atom
Formation energy
-0.0113
eV/atom
Corrected total energy
-37.8874
eV
Raw total energy
-37.8874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
11.0731
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

PmMg Ce3Th CeTh3 Pm

Computed at

2025-05-21 09:07:19

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: agm017454515).

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 agm017454515
data_agm017454515
_cell_length_a     16.94900
_cell_length_b     16.94900
_cell_length_c     16.94900
_cell_angle_alpha  168.02964
_cell_angle_beta   168.02964
_cell_angle_gamma  16.95972
_cell_volume       209.43378
_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 0.21584 0.21584 0.00000 1.00000
  Ce2 Ce 0.78416 0.78416 0.00000 1.00000
  Pm1 Pm 0.06961 0.06961 0.00000 1.00000
  Pm2 Pm 0.93039 0.93039 0.00000 1.00000
  Th1 Th 0.35512 0.35512 0.00000 1.00000
  Th2 Th 0.64488 0.64488 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
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