Pm2(Cd3Ag)3

Alexandria ALEX

Alex-ID: agm026707643 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula

Pm2(Cd3Ag)3

Alex-ID

agm026707643

Elements

Sites

Space group

Cmcm (#63)

Crystal system

orthorhombic

Volume

636.03

Å³

Cell a

8.4047

Cell b

8.4047

Cell c

10.2491

α angle

90.00

β angle

90.00

γ angle

118.54

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pm2(Cd3Ag)3

4.00 · 14.3%

18.00 · 64.3%

6.00 · 21.4%

Energy & Stability

Energy above hull

0.0086

eV/atom

Formation energy

-0.1896

eV/atom

Corrected total energy

-58.0429

Raw total energy

-58.0429

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0091

DOS at Fermi level

16.2437

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C9_2_spg63

Decomposition

PmCd2Ag Pm(Cd2Ag)4 PmCd3

Computed at

2025-02-26 16:00:04

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: agm026707643).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm026707643
data_agm026707643
_cell_length_a     8.40467
_cell_length_b     8.40467
_cell_length_c     10.24911
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.53602
_cell_volume       636.03066
_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 0.50084 0.18071 0.75000 1.00000
  Pm2 Pm 0.49916 0.81929 0.25000 1.00000
  Pm3 Pm 0.18071 0.50084 0.75000 1.00000
  Pm4 Pm 0.81929 0.49916 0.25000 1.00000
  Cd1 Cd 0.62882 0.62882 0.75000 1.00000
  Cd2 Cd 0.37118 0.37118 0.25000 1.00000
  Cd3 Cd 0.83152 0.83152 0.06006 1.00000
  Cd4 Cd 0.16848 0.16848 0.56006 1.00000
  Cd5 Cd 0.83152 0.83152 0.43994 1.00000
  Cd6 Cd 0.16848 0.16848 0.93994 1.00000
  Cd7 Cd 0.85043 0.06459 0.75000 1.00000
  Cd8 Cd 0.14957 0.93541 0.25000 1.00000
  Cd9 Cd 0.06459 0.85043 0.75000 1.00000
  Cd10 Cd 0.93541 0.14957 0.25000 1.00000
  Cd11 Cd 0.50960 0.84194 0.58435 1.00000
  Cd12 Cd 0.49040 0.15806 0.08435 1.00000
  Cd13 Cd 0.84194 0.50960 0.91565 1.00000
  Cd14 Cd 0.15806 0.49040 0.41565 1.00000
  Cd15 Cd 0.49040 0.15806 0.41565 1.00000
  Cd16 Cd 0.50960 0.84194 0.91565 1.00000
  Cd17 Cd 0.15806 0.49040 0.08435 1.00000
  Cd18 Cd 0.84194 0.50960 0.58435 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
  Ag3 Ag 0.18023 0.81977 0.50000 1.00000
  Ag4 Ag 0.81977 0.18023 0.00000 1.00000
  Ag5 Ag 0.81977 0.18023 0.50000 1.00000
  Ag6 Ag 0.18023 0.81977 0.00000 1.00000

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