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Pm5ErAg6

Alexandria ALEX

Alex-ID: agm062978809 · Space group: Immm (#71)

Basic Information

Formula
Pm5ErAg6
Alex-ID
agm062978809
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
306.79
ų
Cell a
9.0975
Å
Cell b
9.0975
Å
Cell c
9.0975
Å
α angle
146.49
°
β angle
131.86
°
γ angle
59.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5ErAg6
Pm
5.00 · 41.7%
Er
1.00 · 8.3%
Ag
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-0.2770
eV/atom
Corrected total energy
-48.7471
eV
Raw total energy
-48.7471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
9.4862
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

PmErAg2 PmAg

Computed at

2024-11-14 00:59:33.773709

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: agm062978809).

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 agm062978809
data_agm062978809
_cell_length_a     9.09752
_cell_length_b     9.09752
_cell_length_c     9.09752
_cell_angle_alpha  146.48971
_cell_angle_beta   131.86001
_cell_angle_gamma  59.92722
_cell_volume       306.78840
_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 0.16803 0.66803 0.50000 1.00000
  Pm2 Pm 0.33444 0.33444 0.00000 1.00000
  Pm3 Pm 0.50000 0.00000 0.50000 1.00000
  Pm4 Pm 0.66556 0.66556 0.00000 1.00000
  Pm5 Pm 0.83197 0.33197 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.08029 0.83721 0.24308 1.00000
  Ag2 Ag 0.59414 0.83721 0.75692 1.00000
  Ag3 Ag 0.23695 0.50000 0.73695 1.00000
  Ag4 Ag 0.76305 0.50000 0.26305 1.00000
  Ag5 Ag 0.40586 0.16279 0.24308 1.00000
  Ag6 Ag 0.91971 0.16279 0.75692 1.00000
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