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PmCd5Ag6

Alexandria ALEX

Alex-ID: agm003676090 · Space group: Cmmm (#65)

Basic Information

Formula
PmCd5Ag6
Alex-ID
agm003676090
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
247.23
ų
Cell a
9.2245
Å
Cell b
4.5769
Å
Cell c
7.1421
Å
α angle
71.31
°
β angle
80.77
°
γ angle
59.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmCd5Ag6
Pm
1.00 · 8.3%
Cd
5.00 · 41.7%
Ag
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0571
eV/atom
Formation energy
-0.0794
eV/atom
Corrected total energy
-27.4287
eV
Raw total energy
-27.4287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Pm(Cd2Ag)4 Pm(CdAg2)2 CdAg3

Computed at

2022-04-09 19:43:25.605671

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: agm003676090).

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 agm003676090
data_agm003676090
_cell_length_a     9.22447
_cell_length_b     4.57695
_cell_length_c     7.14208
_cell_angle_alpha  71.31161
_cell_angle_beta   80.76518
_cell_angle_gamma  59.94411
_cell_volume       247.23163
_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 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.16327 0.67345 1.00000
  Cd2 Cd 1.00000 0.32735 0.34531 1.00000
  Cd3 Cd 0.50000 0.50000 0.00000 1.00000
  Cd4 Cd 0.00000 0.67265 0.65469 1.00000
  Cd5 Cd 0.50000 0.83673 0.32655 1.00000
  Ag1 Ag 0.73876 0.08880 0.34077 1.00000
  Ag2 Ag 0.26124 0.57043 0.34077 1.00000
  Ag3 Ag 0.26069 0.23958 1.00000 1.00000
  Ag4 Ag 0.73931 0.76042 0.00000 1.00000
  Ag5 Ag 0.73876 0.42957 0.65923 1.00000
  Ag6 Ag 0.26124 0.91120 0.65923 1.00000
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