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Ca(PmAg)3

Alexandria ALEX

Alex-ID: agm003545004 · Space group: C2/m (#12)

Basic Information

Formula
Ca(PmAg)3
Alex-ID
agm003545004
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
398.87
ų
Cell a
7.4698
Å
Cell b
7.4698
Å
Cell c
7.1715
Å
α angle
90.95
°
β angle
90.95
°
γ angle
94.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(PmAg)3
Ca
2.00 · 14.3%
Pm
6.00 · 42.9%
Ag
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1203
eV/atom
Formation energy
-0.1322
eV/atom
Corrected total energy
-51.4656
eV
Raw total energy
-51.4656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
14.3477
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C3_288_spg12

Decomposition

CaPm2Ag3 Pm

Computed at

2022-03-23 08:36:13.754124

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: agm003545004).

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 agm003545004
data_agm003545004
_cell_length_a     7.46975
_cell_length_b     7.46975
_cell_length_c     7.17148
_cell_angle_alpha  90.94674
_cell_angle_beta   90.94674
_cell_angle_gamma  94.36063
_cell_volume       398.87240
_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 0.73872 0.73872 0.86595 1.00000
  Ca2 Ca 0.26128 0.26128 0.13405 1.00000
  Pm1 Pm 0.63707 0.63707 0.36693 1.00000
  Pm2 Pm 0.18277 0.81723 0.50000 1.00000
  Pm3 Pm 0.81723 0.18277 0.50000 1.00000
  Pm4 Pm 0.26032 0.73968 0.00000 1.00000
  Pm5 Pm 0.73968 0.26032 0.00000 1.00000
  Pm6 Pm 0.36293 0.36293 0.63307 1.00000
  Ag1 Ag 0.93124 0.93124 0.18490 1.00000
  Ag2 Ag 0.99898 0.48516 0.73040 1.00000
  Ag3 Ag 0.48516 0.99898 0.73040 1.00000
  Ag4 Ag 0.00102 0.51484 0.26960 1.00000
  Ag5 Ag 0.51484 0.00102 0.26960 1.00000
  Ag6 Ag 0.06876 0.06876 0.81510 1.00000
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