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CePmAl2

Alexandria ALEX

Alex-ID: agm003633461 · Space group: I4/mmm (#139)

Basic Information

Formula
CePmAl2
Alex-ID
agm003633461
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
195.76
ų
Cell a
6.3563
Å
Cell b
6.3565
Å
Cell c
6.3565
Å
α angle
77.16
°
β angle
67.12
°
γ angle
112.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePmAl2
Ce
2.00 · 25.0%
Pm
2.00 · 25.0%
Al
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-0.3608
eV/atom
Corrected total energy
-39.2372
eV
Raw total energy
-39.2372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
12.1036
Total magnetisation
1.1171
μB

Additional Information

Prototype ID

ABC2_283_spg74

Decomposition

PmAl2 Ce

Computed at

2022-04-29 05:11:16.948243

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: agm003633461).

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 agm003633461
data_agm003633461
_cell_length_a     6.35628
_cell_length_b     6.35647
_cell_length_c     6.35647
_cell_angle_alpha  77.16036
_cell_angle_beta   67.11706
_cell_angle_gamma  112.88294
_cell_volume       195.76073
_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 0.49998 0.32525 0.17475 1.00000
  Ce2 Ce 0.50002 0.67475 0.82525 1.00000
  Pm1 Pm 0.00000 0.25005 0.75005 1.00000
  Pm2 Pm 1.00000 0.74995 0.24995 1.00000
  Al1 Al 0.50000 0.19840 0.69840 1.00000
  Al2 Al 0.10315 0.80161 0.69839 1.00000
  Al3 Al 0.89685 0.19839 0.30161 1.00000
  Al4 Al 0.50000 0.80160 0.30160 1.00000
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