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Ce2Pm2Pt3

Alexandria ALEX

Alex-ID: agm010054098 · Space group: I2_13 (#199)

Basic Information

Formula
Ce2Pm2Pt3
Alex-ID
agm010054098
Elements
3
Sites
14
Space group
I2_13 (#199)
Crystal system
cubic
Volume
355.62
ų
Cell a
7.7304
Å
Cell b
7.7304
Å
Cell c
7.7304
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pm2Pt3
Ce
4.00 · 28.6%
Pm
4.00 · 28.6%
Pt
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.9398
eV/atom
Corrected total energy
-92.4239
eV
Raw total energy
-92.4239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.9343
Total magnetisation
4.0176
μB

Additional Information

Prototype ID

A2B2C3_92_spg199

Decomposition

PmPt Ce CePt

Computed at

2024-03-24 03:48:52.143596

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: agm010054098).

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 agm010054098
data_agm010054098
_cell_length_a     7.73043
_cell_length_b     7.73043
_cell_length_c     7.73043
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       355.62207
_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 0.88167 0.88167 0.88167 1.00000
  Ce2 Ce 0.61833 0.50000 0.00000 1.00000
  Ce3 Ce 0.00000 0.61833 0.50000 1.00000
  Ce4 Ce 0.50000 0.00000 0.61833 1.00000
  Pm1 Pm 0.12480 0.50000 0.00000 1.00000
  Pm2 Pm 0.37520 0.37520 0.37520 1.00000
  Pm3 Pm 0.00000 0.12480 0.50000 1.00000
  Pm4 Pm 0.50000 0.00000 0.12480 1.00000
  Pt1 Pt 0.75000 0.37293 0.62293 1.00000
  Pt2 Pt 0.25000 0.12707 0.87707 1.00000
  Pt3 Pt 0.12707 0.87707 0.25000 1.00000
  Pt4 Pt 0.37293 0.62293 0.75000 1.00000
  Pt5 Pt 0.62293 0.75000 0.37293 1.00000
  Pt6 Pt 0.87707 0.25000 0.12707 1.00000
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