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Er3As2P

Alexandria ALEX

Alex-ID: agm032125047 · Space group: I4/mmm (#139)

Basic Information

Formula
Er3As2P
Alex-ID
agm032125047
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
140.35
ų
Cell a
9.0428
Å
Cell b
9.0428
Å
Cell c
9.0428
Å
α angle
154.15
°
β angle
154.15
°
γ angle
36.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3As2P
Er
3.00 · 50.0%
As
2.00 · 33.3%
P
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-1.5453
eV/atom
Corrected total energy
-37.6695
eV
Raw total energy
-37.6695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0268
eV
DOS at Fermi level
0.9323
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

ErAs ErP

Computed at

2025-04-15 08:08:36

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: agm032125047).

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 agm032125047
data_agm032125047
_cell_length_a     9.04284
_cell_length_b     9.04284
_cell_length_c     9.04284
_cell_angle_alpha  154.15296
_cell_angle_beta   154.15296
_cell_angle_gamma  36.87732
_cell_volume       140.35431
_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 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.33626 0.33626 0.00000 1.00000
  Er3 Er 0.66374 0.66374 0.00000 1.00000
  As1 As 0.16694 0.16694 0.00000 1.00000
  As2 As 0.83306 0.83306 0.00000 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
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