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Er2PH3

Alexandria ALEX

Alex-ID: agm006396368 · Space group: C2/m (#12)

Basic Information

Formula
Er2PH3
Alex-ID
agm006396368
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
155.16
ų
Cell a
7.1774
Å
Cell b
7.1774
Å
Cell c
6.7766
Å
α angle
64.94
°
β angle
64.94
°
γ angle
29.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2PH3
Er
4.00 · 33.3%
P
2.00 · 16.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
-0.9633
eV/atom
Corrected total energy
-60.0696
eV
Raw total energy
-60.0696
eV

Electronic Structure

Indirect band gap
0.6591
eV
Direct band gap
0.8233
eV
DOS at Fermi level
-0.0199
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_851_spg12

Decomposition

ErH3 ErP

Computed at

2024-05-04 01:43:44.207736

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: agm006396368).

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 agm006396368
data_agm006396368
_cell_length_a     7.17735
_cell_length_b     7.17735
_cell_length_c     6.77658
_cell_angle_alpha  64.93535
_cell_angle_beta   64.93535
_cell_angle_gamma  29.63416
_cell_volume       155.15586
_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 0.52813 0.52813 0.74069 1.00000
  Er2 Er 0.47187 0.47187 0.25931 1.00000
  Er3 Er 0.21035 0.21035 0.28516 1.00000
  Er4 Er 0.78965 0.78965 0.71484 1.00000
  P1 P 0.12860 0.12860 0.95901 1.00000
  P2 P 0.87140 0.87140 0.04099 1.00000
  H1 H 0.69598 0.69598 0.51871 1.00000
  H2 H 0.06815 0.06815 0.57797 1.00000
  H3 H 0.40299 0.40299 0.63131 1.00000
  H4 H 0.59701 0.59701 0.36869 1.00000
  H5 H 0.93185 0.93185 0.42203 1.00000
  H6 H 0.30402 0.30402 0.48129 1.00000
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