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Ce3(PmPt2)2

Alexandria ALEX

Alex-ID: agm005678634 · Space group: P2_1/c (#14)

Basic Information

Formula
Ce3(PmPt2)2
Alex-ID
agm005678634
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
439.99
ų
Cell a
7.5373
Å
Cell b
8.0440
Å
Cell c
7.7272
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(PmPt2)2
Ce
6.00 · 33.3%
Pm
4.00 · 22.2%
Pt
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-0.9887
eV/atom
Corrected total energy
-121.1058
eV
Raw total energy
-121.1058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
36.2512
Total magnetisation
3.7400
μB

Additional Information

Prototype ID

A2B3C4_763_spg14

Decomposition

PmPt Ce CePt

Computed at

2023-06-26 22:17:55.918305

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: agm005678634).

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 agm005678634
data_agm005678634
_cell_length_a     7.53731
_cell_length_b     8.04397
_cell_length_c     7.72718
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.09110
_cell_volume       439.98899
_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 0.00000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Ce3 Ce 0.74198 0.23939 0.83817 1.00000
  Ce4 Ce 0.75802 0.76061 0.33817 1.00000
  Ce5 Ce 0.25802 0.76061 0.16183 1.00000
  Ce6 Ce 0.24198 0.23939 0.66183 1.00000
  Pm1 Pm 0.56765 0.19017 0.32225 1.00000
  Pm2 Pm 0.93235 0.80983 0.82225 1.00000
  Pm3 Pm 0.43235 0.80983 0.67775 1.00000
  Pm4 Pm 0.06765 0.19017 0.17775 1.00000
  Pt1 Pt 0.84119 0.07733 0.54292 1.00000
  Pt2 Pt 0.65881 0.92267 0.04292 1.00000
  Pt3 Pt 0.15881 0.92267 0.45708 1.00000
  Pt4 Pt 0.34119 0.07733 0.95708 1.00000
  Pt5 Pt 0.86665 0.49892 0.13355 1.00000
  Pt6 Pt 0.63335 0.50108 0.63355 1.00000
  Pt7 Pt 0.13335 0.50108 0.86645 1.00000
  Pt8 Pt 0.36665 0.49892 0.36645 1.00000
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