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Er2(AgP)3

Alexandria ALEX

Alex-ID: agm009868570 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Er2(AgP)3
Alex-ID
agm009868570
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
329.90
ų
Cell a
7.2947
Å
Cell b
7.2947
Å
Cell c
7.1588
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2(AgP)3
Er
4.00 · 25.0%
Ag
6.00 · 37.5%
P
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1450
eV/atom
Formation energy
-0.6648
eV/atom
Corrected total energy
-78.4548
eV
Raw total energy
-78.4548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2272
eV
DOS at Fermi level
1.4107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_157_spg193

Decomposition

Ag3P11 Ag ErP

Computed at

2024-03-31 15:31:03

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: agm009868570).

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 agm009868570
data_agm009868570
_cell_length_a     7.29468
_cell_length_b     7.29468
_cell_length_c     7.15876
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       329.89915
_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
  Er1 Er 0.66667 0.33333 0.00000 1.00000
  Er2 Er 0.33333 0.66667 0.50000 1.00000
  Er3 Er 0.33333 0.66667 0.00000 1.00000
  Er4 Er 0.66667 0.33333 0.50000 1.00000
  Ag1 Ag 0.22872 0.22872 0.75000 1.00000
  Ag2 Ag 0.00000 0.77128 0.75000 1.00000
  Ag3 Ag 0.77128 0.00000 0.75000 1.00000
  Ag4 Ag 0.77128 0.77128 0.25000 1.00000
  Ag5 Ag 0.00000 0.22872 0.25000 1.00000
  Ag6 Ag 0.22872 0.00000 0.25000 1.00000
  P1 P 0.60129 0.60129 0.75000 1.00000
  P2 P 0.00000 0.39871 0.75000 1.00000
  P3 P 0.39871 0.00000 0.75000 1.00000
  P4 P 0.39871 0.39871 0.25000 1.00000
  P5 P 0.00000 0.60129 0.25000 1.00000
  P6 P 0.60129 0.00000 0.25000 1.00000
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