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Er8PSe6

Alexandria ALEX

Alex-ID: agm006019458 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Er8PSe6
Alex-ID
agm006019458
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
364.93
ų
Cell a
4.0369
Å
Cell b
10.2169
Å
Cell c
10.2169
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8PSe6
Er
8.00 · 53.3%
P
1.00 · 6.7%
Se
6.00 · 40.0%

Energy & Stability

Energy above hull
0.3705
eV/atom
Formation energy
-1.2437
eV/atom
Corrected total energy
-81.5118
eV
Raw total energy
-81.5118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0119
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB6C8_81_spg147

Decomposition

Er6PSe5 Er ErSe

Computed at

2023-08-31 11:03:06.710711

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: agm006019458).

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 agm006019458
data_agm006019458
_cell_length_a     4.03688
_cell_length_b     10.21690
_cell_length_c     10.21690
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       364.93440
_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 0.73900 0.97225 0.26735 1.00000
  Er2 Er 0.73900 0.73265 0.70490 1.00000
  Er3 Er 0.73900 0.29510 0.02775 1.00000
  Er4 Er 0.26100 0.02775 0.73265 1.00000
  Er5 Er 0.26100 0.26735 0.29510 1.00000
  Er6 Er 0.26100 0.70490 0.97225 1.00000
  Er7 Er 0.74572 0.33333 0.66667 1.00000
  Er8 Er 0.25428 0.66667 0.33333 1.00000
  P1 P 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.75358 0.65148 0.12788 1.00000
  Se2 Se 0.75358 0.87212 0.52360 1.00000
  Se3 Se 0.75358 0.47640 0.34852 1.00000
  Se4 Se 0.24642 0.34852 0.87212 1.00000
  Se5 Se 0.24642 0.12788 0.47640 1.00000
  Se6 Se 0.24642 0.52360 0.65148 1.00000
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