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Ce(Pm3Tm5)2

Alexandria ALEX

Alex-ID: agm006100192 · Space group: P-31m (#162)

Basic Information

Formula
Ce(Pm3Tm5)2
Alex-ID
agm006100192
Elements
3
Sites
17
Space group
P-31m (#162)
Crystal system
trigonal
Volume
546.44
ų
Cell a
6.8449
Å
Cell b
9.6011
Å
Cell c
9.6011
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(Pm3Tm5)2
Ce
1.00 · 5.9%
Pm
6.00 · 35.3%
Tm
10.00 · 58.8%

Energy & Stability

Energy above hull
0.1518
eV/atom
Formation energy
0.1447
eV/atom
Corrected total energy
-76.6927
eV
Raw total energy
-76.6927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
28.1868
Total magnetisation
1.3523
μB

Additional Information

Prototype ID

AB6C10_23_spg162

Decomposition

PmTm2 Ce Pm

Computed at

2023-08-07 12:02:26.352183

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: agm006100192).

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 agm006100192
data_agm006100192
_cell_length_a     6.84494
_cell_length_b     9.60109
_cell_length_c     9.60109
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       546.43893
_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 0.50000 0.00000 0.00000 1.00000
  Pm1 Pm 0.69908 0.37920 0.37920 1.00000
  Pm2 Pm 0.69908 0.00000 0.62080 1.00000
  Pm3 Pm 0.69908 0.62080 0.00000 1.00000
  Pm4 Pm 0.30092 0.62080 0.62080 1.00000
  Pm5 Pm 0.30092 0.00000 0.37920 1.00000
  Pm6 Pm 0.30092 0.37920 1.00000 1.00000
  Tm1 Tm 0.82000 0.72737 0.72737 1.00000
  Tm2 Tm 0.82000 0.00000 0.27263 1.00000
  Tm3 Tm 0.82000 0.27263 1.00000 1.00000
  Tm4 Tm 0.18000 0.27263 0.27263 1.00000
  Tm5 Tm 0.18000 0.00000 0.72737 1.00000
  Tm6 Tm 0.18000 0.72737 0.00000 1.00000
  Tm7 Tm 0.50000 0.33333 0.66667 1.00000
  Tm8 Tm 0.50000 0.66667 0.33333 1.00000
  Tm9 Tm 0.00000 0.66667 0.33333 1.00000
  Tm10 Tm 0.00000 0.33333 0.66667 1.00000
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