Pm3YAg7

Alexandria ALEX

Alex-ID: agm005993026 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula

Pm3YAg7

Alex-ID

agm005993026

Elements

Sites

Space group

Cmcm (#63)

Crystal system

orthorhombic

Volume

552.66

Å³

Cell a

3.7991

Cell b

10.7542

Cell c

13.7431

α angle

90.00

β angle

90.00

γ angle

100.17

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pm3YAg7

6.00 · 27.3%

2.00 · 9.1%

14.00 · 63.6%

Energy & Stability

Energy above hull

0.1260

eV/atom

Formation energy

-0.1578

eV/atom

Corrected total energy

-84.8199

Raw total energy

-84.8199

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

14.7829

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C7_171_spg63

Decomposition

PmAg2 YAg2 PmAg

Computed at

2023-08-13 02:23:57.930204

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: agm005993026).

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 agm005993026
data_agm005993026
_cell_length_a     3.79907
_cell_length_b     10.75423
_cell_length_c     13.74313
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.17360
_cell_volume       552.66168
_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 0.12881 0.25763 0.46211 1.00000
  Pm2 Pm 0.87119 0.74237 0.53789 1.00000
  Pm3 Pm 0.21719 0.43438 0.75000 1.00000
  Pm4 Pm 0.78281 0.56562 0.25000 1.00000
  Pm5 Pm 0.12881 0.25763 0.03789 1.00000
  Pm6 Pm 0.87119 0.74237 0.96211 1.00000
  Y1 Y 0.99388 0.98776 0.25000 1.00000
  Y2 Y 0.00612 0.01224 0.75000 1.00000
  Ag1 Ag 0.38357 0.76715 0.75000 1.00000
  Ag2 Ag 0.61643 0.23285 0.25000 1.00000
  Ag3 Ag 0.52109 0.04219 0.40966 1.00000
  Ag4 Ag 0.47891 0.95781 0.59034 1.00000
  Ag5 Ag 0.47891 0.95781 0.90966 1.00000
  Ag6 Ag 0.52109 0.04219 0.09034 1.00000
  Ag7 Ag 0.39251 0.78501 0.35228 1.00000
  Ag8 Ag 0.60749 0.21499 0.64772 1.00000
  Ag9 Ag 0.27219 0.54438 0.43266 1.00000
  Ag10 Ag 0.72781 0.45562 0.56734 1.00000
  Ag11 Ag 0.72781 0.45562 0.93266 1.00000
  Ag12 Ag 0.27219 0.54438 0.06734 1.00000
  Ag13 Ag 0.39251 0.78501 0.14772 1.00000
  Ag14 Ag 0.60749 0.21499 0.85228 1.00000

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