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Ce2Pm2Ga5

Alexandria ALEX

Alex-ID: agm003316151 · Space group: Cmce (#64)

Basic Information

Formula
Ce2Pm2Ga5
Alex-ID
agm003316151
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
445.09
ų
Cell a
7.8369
Å
Cell b
7.8963
Å
Cell c
8.2048
Å
α angle
118.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pm2Ga5
Ce
4.00 · 22.2%
Pm
4.00 · 22.2%
Ga
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1893
eV/atom
Formation energy
-0.4008
eV/atom
Corrected total energy
-80.2451
eV
Raw total energy
-80.2451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
24.0819
Total magnetisation
0.9992
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

PmGa PmGa2 CeGa

Computed at

2022-01-19 20:47:49.217999

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: agm003316151).

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 agm003316151
data_agm003316151
_cell_length_a     7.83691
_cell_length_b     7.89627
_cell_length_c     8.20482
_cell_angle_alpha  118.76362
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       445.08580
_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 0.62101 0.87791 1.00000 1.00000
  Ce2 Ce 0.37899 0.12209 0.00000 1.00000
  Ce3 Ce 0.12101 0.62209 0.00000 1.00000
  Ce4 Ce 0.87899 0.37791 1.00000 1.00000
  Pm1 Pm 0.00000 0.21302 0.42604 1.00000
  Pm2 Pm 0.50000 0.71302 0.42604 1.00000
  Pm3 Pm 0.00000 0.78698 0.57396 1.00000
  Pm4 Pm 0.50000 0.28698 0.57396 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.50000 0.50000 0.00000 1.00000
  Ga3 Ga 0.81555 0.81627 0.27088 1.00000
  Ga4 Ga 0.18445 0.45462 0.27088 1.00000
  Ga5 Ga 0.31555 0.95462 0.27088 1.00000
  Ga6 Ga 0.68445 0.31627 0.27088 1.00000
  Ga7 Ga 0.18445 0.18373 0.72912 1.00000
  Ga8 Ga 0.81555 0.54538 0.72912 1.00000
  Ga9 Ga 0.68445 0.04538 0.72912 1.00000
  Ga10 Ga 0.31555 0.68373 0.72912 1.00000
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