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Ce2P2H5

Alexandria ALEX

Alex-ID: agm007301074 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ce2P2H5
Alex-ID
agm007301074
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
108.29
ų
Cell a
3.8386
Å
Cell b
4.7580
Å
Cell c
6.0863
Å
α angle
103.03
°
β angle
89.54
°
γ angle
90.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2P2H5
Ce
2.00 · 22.2%
P
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1556
eV/atom
Formation energy
-0.5369
eV/atom
Corrected total energy
-43.7185
eV
Raw total energy
-43.7185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0261
eV
DOS at Fermi level
6.9760
Total magnetisation
1.0710
μB

Additional Information

Prototype ID

A2B2C5_582_spg12

Decomposition

CePH PH4 Ce2PH4

Computed at

2024-03-05 12:56:24.017890

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: agm007301074).

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 agm007301074
data_agm007301074
_cell_length_a     3.83856
_cell_length_b     4.75803
_cell_length_c     6.08627
_cell_angle_alpha  103.02553
_cell_angle_beta   89.54474
_cell_angle_gamma  90.73430
_cell_volume       108.28908
_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
  Ce1 Ce 0.67234 0.27403 0.79436 1.00000
  Ce2 Ce 0.16131 0.74357 0.28121 1.00000
  P1 P 0.70753 0.23666 0.28122 1.00000
  P2 P 0.12936 0.78301 0.76031 1.00000
  H1 H 0.16556 0.36270 0.98665 1.00000
  H2 H 0.66411 0.64910 0.08714 1.00000
  H3 H 0.38187 0.28851 0.41533 1.00000
  H4 H 0.66869 0.84389 0.49618 1.00000
  H5 H 0.44923 0.81852 0.89761 1.00000
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