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Ce2(PmPt)3

Alexandria ALEX

Alex-ID: agm003328232 · Space group: Immm (#71)

Basic Information

Formula
Ce2(PmPt)3
Alex-ID
agm003328232
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
198.11
ų
Cell a
3.6085
Å
Cell b
5.1705
Å
Cell c
11.0761
Å
α angle
103.50
°
β angle
99.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2(PmPt)3
Ce
2.00 · 25.0%
Pm
3.00 · 37.5%
Pt
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1248
eV/atom
Formation energy
-0.7498
eV/atom
Corrected total energy
-50.3820
eV
Raw total energy
-50.3820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
12.7140
Total magnetisation
1.3601
μB

Additional Information

Prototype ID

A2B3C3_128_spg71

Decomposition

PmPt Ce

Computed at

2022-01-26 21:06:52.385079

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: agm003328232).

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 agm003328232
data_agm003328232
_cell_length_a     3.60852
_cell_length_b     5.17046
_cell_length_c     11.07612
_cell_angle_alpha  103.49768
_cell_angle_beta   99.37505
_cell_angle_gamma  90.00000
_cell_volume       198.10741
_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 0.73518 0.23518 0.47037 1.00000
  Ce2 Ce 0.26482 0.76482 0.52963 1.00000
  Pm1 Pm 0.61386 0.61386 0.22771 1.00000
  Pm2 Pm 0.38614 0.38614 0.77229 1.00000
  Pm3 Pm 0.50000 0.00000 0.00000 1.00000
  Pt1 Pt 0.12903 0.12903 0.25805 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  Pt3 Pt 0.87097 0.87097 0.74195 1.00000
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