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ErPH4

Alexandria ALEX

Alex-ID: agm073757324 · Space group: P6_2 (#171)

Basic Information

Formula
ErPH4
Alex-ID
agm073757324
Elements
3
Sites
18
Space group
P6_2 (#171)
Crystal system
hexagonal
Volume
211.63
ų
Cell a
3.7887
Å
Cell b
3.7887
Å
Cell c
17.0236
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErPH4
Er
3.00 · 16.7%
P
3.00 · 16.7%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2746
eV/atom
Formation energy
-0.2874
eV/atom
Corrected total energy
-73.9688
eV
Raw total energy
-73.9688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1730
eV
DOS at Fermi level
2.8355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_4905_spg171

Decomposition

PH4 ErH3 ErP

Computed at

2025-05-26 23:14:08

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: agm073757324).

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 agm073757324
data_agm073757324
_cell_length_a     3.78874
_cell_length_b     3.78874
_cell_length_c     17.02364
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       211.62752
_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 0.10468 1.00000
  Er2 Er 0.00000 0.00000 0.77134 1.00000
  Er3 Er 0.00000 0.00000 0.43801 1.00000
  P1 P 0.00000 0.00000 0.61032 1.00000
  P2 P 0.00000 0.00000 0.27699 1.00000
  P3 P 0.00000 0.00000 0.94365 1.00000
  H1 H 0.16824 0.83056 0.22347 1.00000
  H2 H 0.16944 0.33768 0.89014 1.00000
  H3 H 0.66232 0.83176 0.55680 1.00000
  H4 H 0.83176 0.16944 0.22347 1.00000
  H5 H 0.83056 0.66232 0.89014 1.00000
  H6 H 0.33768 0.16824 0.55680 1.00000
  H7 H 0.66721 0.33330 0.10611 1.00000
  H8 H 0.66670 0.33391 0.77278 1.00000
  H9 H 0.66609 0.33279 0.43945 1.00000
  H10 H 0.33279 0.66670 0.10611 1.00000
  H11 H 0.33330 0.66609 0.77278 1.00000
  H12 H 0.33391 0.66721 0.43945 1.00000
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