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Pm3(CdAg)4

Alexandria ALEX

Alex-ID: agm005694697 · Space group: Immm (#71)

Basic Information

Formula
Pm3(CdAg)4
Alex-ID
agm005694697
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
260.12
ų
Cell a
3.4658
Å
Cell b
4.8646
Å
Cell c
15.7180
Å
α angle
81.07
°
β angle
83.64
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(CdAg)4
Pm
3.00 · 27.3%
Cd
4.00 · 36.4%
Ag
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0442
eV/atom
Formation energy
-0.2530
eV/atom
Corrected total energy
-32.1336
eV
Raw total energy
-32.1336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0169
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

PmCdAg2 PmCd2Ag PmCdAg

Computed at

2023-07-01 23:22:13.811207

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: agm005694697).

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 agm005694697
data_agm005694697
_cell_length_a     3.46576
_cell_length_b     4.86458
_cell_length_c     15.71799
_cell_angle_alpha  81.06952
_cell_angle_beta   83.63701
_cell_angle_gamma  90.09530
_cell_volume       260.12410
_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
  Pm1 Pm 0.14037 0.64105 0.71976 1.00000
  Pm2 Pm 0.85966 0.35897 0.28024 1.00000
  Pm3 Pm 0.00001 0.00001 0.00000 1.00000
  Cd1 Cd 0.59348 0.09390 0.81399 1.00000
  Cd2 Cd 0.26388 0.26315 0.47301 1.00000
  Cd3 Cd 0.73615 0.73688 0.52699 1.00000
  Cd4 Cd 0.40654 0.90613 0.18601 1.00000
  Ag1 Ag 0.54670 0.54637 0.90802 1.00000
  Ag2 Ag 0.45333 0.45366 0.09198 1.00000
  Ag3 Ag 0.31523 0.81459 0.36955 1.00000
  Ag4 Ag 0.68480 0.18544 0.63045 1.00000
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