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Ca4Pm12Ag

Alexandria ALEX

Alex-ID: agm099401593 · Space group: P4/mmm (#123)

Basic Information

Formula
Ca4Pm12Ag
Alex-ID
agm099401593
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
606.63
ų
Cell a
10.4839
Å
Cell b
10.4839
Å
Cell c
5.5192
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Pm12Ag
Ca
4.00 · 23.5%
Pm
12.00 · 70.6%
Ag
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1681
eV/atom
Formation energy
0.1222
eV/atom
Corrected total energy
-65.7889
eV
Raw total energy
-65.7888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.4770
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB4C12_714_spg123

Decomposition

Ca3Ag Ca Pm

Computed at

2025-04-13 07:48:54

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: agm099401593).

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 agm099401593
data_agm099401593
_cell_length_a     10.48388
_cell_length_b     10.48388
_cell_length_c     5.51921
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       606.62572
_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
  Ca1 Ca 0.75032 0.75032 0.00000 1.00000
  Ca2 Ca 0.24968 0.75032 0.00000 1.00000
  Ca3 Ca 0.75032 0.24968 0.00000 1.00000
  Ca4 Ca 0.24968 0.24968 0.00000 1.00000
  Pm1 Pm 0.00000 0.71221 0.50000 1.00000
  Pm2 Pm 0.50000 0.73862 0.50000 1.00000
  Pm3 Pm 0.00000 0.28779 0.50000 1.00000
  Pm4 Pm 0.50000 0.26138 0.50000 1.00000
  Pm5 Pm 0.71221 0.00000 0.50000 1.00000
  Pm6 Pm 0.28779 0.00000 0.50000 1.00000
  Pm7 Pm 0.73862 0.50000 0.50000 1.00000
  Pm8 Pm 0.26138 0.50000 0.50000 1.00000
  Pm9 Pm 0.00000 0.00000 0.00000 1.00000
  Pm10 Pm 0.50000 0.00000 0.00000 1.00000
  Pm11 Pm 0.00000 0.50000 0.00000 1.00000
  Pm12 Pm 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
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