Navigation

HEAS Data Platform · Materials Science Database

Er4AsP3

Alexandria ALEX

Alex-ID: agm017389902 · Space group: Pmmm (#47)

Basic Information

Formula
Er4AsP3
Alex-ID
agm017389902
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
180.47
ų
Cell a
3.9946
Å
Cell b
5.6511
Å
Cell c
7.9947
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4AsP3
Er
4.00 · 50.0%
As
1.00 · 12.5%
P
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-1.5852
eV/atom
Corrected total energy
-51.8119
eV
Raw total energy
-51.8119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
1.1976
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1150_spg47

Decomposition

ErAs ErP

Computed at

2025-07-01 07:13:09

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: agm017389902).

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 agm017389902
data_agm017389902
_cell_length_a     3.99461
_cell_length_b     5.65114
_cell_length_c     7.99467
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.47220
_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 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.24388 1.00000
  Er3 Er 0.50000 0.00000 0.50000 1.00000
  Er4 Er 0.00000 0.50000 0.75612 1.00000
  As1 As 0.50000 0.50000 0.50000 1.00000
  P1 P 0.00000 0.00000 0.75077 1.00000
  P2 P 0.50000 0.50000 0.00000 1.00000
  P3 P 0.00000 0.00000 0.24923 1.00000
Get direct link