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Er3As2P

Alexandria ALEX

Alex-ID: agm005653223 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Er3As2P
Alex-ID
agm005653223
Elements
3
Sites
24
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
561.22
ų
Cell a
7.0062
Å
Cell b
7.0062
Å
Cell c
12.7840
Å
α angle
100.52
°
β angle
100.52
°
γ angle
109.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3As2P
Er
12.00 · 50.0%
As
8.00 · 33.3%
P
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-1.5488
eV/atom
Corrected total energy
-150.7621
eV
Raw total energy
-150.7621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
2.4145
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_36_spg70

Decomposition

ErAs ErP

Computed at

2023-08-24 08:42:05.247411

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: agm005653223).

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 agm005653223
data_agm005653223
_cell_length_a     7.00619
_cell_length_b     7.00619
_cell_length_c     12.78404
_cell_angle_alpha  100.52374
_cell_angle_beta   100.52374
_cell_angle_gamma  109.47958
_cell_volume       561.21694
_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 0.16561 0.67078 0.83100 1.00000
  Er2 Er 0.66539 0.16022 0.83100 1.00000
  Er3 Er 0.08439 0.07922 0.66900 1.00000
  Er4 Er 0.58461 0.58978 0.66900 1.00000
  Er5 Er 0.00577 0.50577 0.50000 1.00000
  Er6 Er 0.49423 0.99423 0.50000 1.00000
  Er7 Er 0.41022 0.41539 0.33100 1.00000
  Er8 Er 0.92078 0.91561 0.33100 1.00000
  Er9 Er 0.83978 0.33461 0.16900 1.00000
  Er10 Er 0.32922 0.83439 0.16900 1.00000
  Er11 Er 0.24423 0.24423 0.00000 1.00000
  Er12 Er 0.75577 0.75577 0.00000 1.00000
  As1 As 0.99962 0.49962 0.99923 1.00000
  As2 As 0.41718 0.41718 0.83436 1.00000
  As3 As 0.83282 0.33282 0.66564 1.00000
  As4 As 0.25038 0.25038 0.50077 1.00000
  As5 As 0.74962 0.74962 0.49923 1.00000
  As6 As 0.66718 0.16718 0.33436 1.00000
  As7 As 0.58282 0.58282 0.16564 1.00000
  As8 As 0.50038 0.00038 0.00077 1.00000
  P1 P 0.91669 0.91669 0.83339 1.00000
  P2 P 0.33331 0.83331 0.66661 1.00000
  P3 P 0.16669 0.66669 0.33339 1.00000
  P4 P 0.08331 0.08331 0.16661 1.00000
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