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Er2P2H5

Alexandria ALEX

Alex-ID: agm007138959 · Space group: Cc (#9)

Basic Information

Formula
Er2P2H5
Alex-ID
agm007138959
Elements
3
Sites
18
Space group
Cc (#9)
Crystal system
monoclinic
Volume
213.30
ų
Cell a
9.6272
Å
Cell b
9.6272
Å
Cell c
6.5176
Å
α angle
71.49
°
β angle
71.49
°
γ angle
21.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2P2H5
Er
4.00 · 22.2%
P
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2859
eV/atom
Formation energy
-0.4512
eV/atom
Corrected total energy
-80.4100
eV
Raw total energy
-80.4100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0422
eV
DOS at Fermi level
3.8822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1554_spg9

Decomposition

PH4 ErH3 ErP

Computed at

2024-01-27 21:46:19.900335

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: agm007138959).

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 agm007138959
data_agm007138959
_cell_length_a     9.62722
_cell_length_b     9.62722
_cell_length_c     6.51760
_cell_angle_alpha  71.48524
_cell_angle_beta   71.48524
_cell_angle_gamma  21.91030
_cell_volume       213.29641
_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 0.84843 0.37141 0.34997 1.00000
  Er2 Er 0.14107 0.63226 0.71819 1.00000
  Er3 Er 0.37141 0.84843 0.84997 1.00000
  Er4 Er 0.63226 0.14107 0.21819 1.00000
  P1 P 0.91054 0.54678 0.89239 1.00000
  P2 P 0.54678 0.91054 0.39239 1.00000
  P3 P 0.72042 0.28807 0.76749 1.00000
  P4 P 0.28807 0.72042 0.26749 1.00000
  H1 H 0.08466 0.60168 0.42581 1.00000
  H2 H 0.07716 0.37629 0.09790 1.00000
  H3 H 0.60168 0.08466 0.92581 1.00000
  H4 H 0.37629 0.07716 0.59790 1.00000
  H5 H 0.84824 0.33102 0.03640 1.00000
  H6 H 0.12422 0.62743 0.05860 1.00000
  H7 H 0.33102 0.84824 0.53640 1.00000
  H8 H 0.62743 0.12422 0.55860 1.00000
  H9 H 0.94034 0.02998 0.40325 1.00000
  H10 H 0.02998 0.94034 0.90325 1.00000
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