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Er6AsP5

Alexandria ALEX

Alex-ID: agm035317751 · Space group: C2/m (#12)

Basic Information

Formula
Er6AsP5
Alex-ID
agm035317751
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
268.86
ų
Cell a
8.9125
Å
Cell b
8.9125
Å
Cell c
7.9767
Å
α angle
77.08
°
β angle
77.08
°
γ angle
25.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6AsP5
Er
6.00 · 50.0%
As
1.00 · 8.3%
P
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-1.5948
eV/atom
Corrected total energy
-78.2133
eV
Raw total energy
-78.2133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
1.1920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

ErAs ErP

Computed at

2024-11-08 16:50:41.070241

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: agm035317751).

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 agm035317751
data_agm035317751
_cell_length_a     8.91248
_cell_length_b     8.91248
_cell_length_c     7.97668
_cell_angle_alpha  77.07707
_cell_angle_beta   77.07707
_cell_angle_gamma  25.84659
_cell_volume       268.85896
_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 0.66897 0.66897 0.41509 1.00000
  Er2 Er 0.33284 0.33284 0.08339 1.00000
  Er3 Er 0.33103 0.33103 0.58491 1.00000
  Er4 Er 0.99971 0.99971 0.75555 1.00000
  Er5 Er 0.00029 0.00029 0.24445 1.00000
  Er6 Er 0.66716 0.66716 0.91661 1.00000
  As1 As 0.50000 0.50000 0.50000 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.16624 0.16624 0.66716 1.00000
  P3 P 0.83376 0.83376 0.33284 1.00000
  P4 P 0.16688 0.16688 0.16607 1.00000
  P5 P 0.83312 0.83312 0.83393 1.00000
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