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Ce3(PmP2)2

Alexandria ALEX

Alex-ID: agm005690069 · Space group: C2/m (#12)

Basic Information

Formula
Ce3(PmP2)2
Alex-ID
agm005690069
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
240.65
ų
Cell a
4.0713
Å
Cell b
7.0850
Å
Cell c
9.1216
Å
α angle
75.42
°
β angle
77.10
°
γ angle
73.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(PmP2)2
Ce
3.00 · 33.3%
Pm
2.00 · 22.2%
P
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
-1.3158
eV/atom
Corrected total energy
-60.7841
eV
Raw total energy
-60.7841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
16.9473
Total magnetisation
2.3126
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

CePmP2 Ce

Computed at

2023-06-27 23:28:39.606893

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: agm005690069).

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 agm005690069
data_agm005690069
_cell_length_a     4.07134
_cell_length_b     7.08498
_cell_length_c     9.12158
_cell_angle_alpha  75.41791
_cell_angle_beta   77.10464
_cell_angle_gamma  73.30230
_cell_volume       240.65227
_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 0.00000 0.00000 1.00000
  Ce2 Ce 0.20204 0.39980 0.19611 1.00000
  Ce3 Ce 0.79796 0.60020 0.80389 1.00000
  Pm1 Pm 0.60360 0.18726 0.60555 1.00000
  Pm2 Pm 0.39640 0.81274 0.39445 1.00000
  P1 P 0.79789 0.10368 0.30054 1.00000
  P2 P 0.20211 0.89632 0.69946 1.00000
  P3 P 0.39889 0.30138 0.90085 1.00000
  P4 P 0.60111 0.69862 0.09915 1.00000
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