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Ca5(PH)2

Alexandria ALEX

Alex-ID: agm006507971 · Space group: Ima2 (#46)

Basic Information

Formula
Ca5(PH)2
Alex-ID
agm006507971
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
389.22
ų
Cell a
10.7374
Å
Cell b
10.7374
Å
Cell c
10.7374
Å
α angle
146.10
°
β angle
145.52
°
γ angle
49.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5(PH)2
Ca
10.00 · 55.6%
P
4.00 · 22.2%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0838
eV/atom
Formation energy
-0.7898
eV/atom
Corrected total energy
-68.8356
eV
Raw total energy
-68.8356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0853
eV
DOS at Fermi level
4.9772
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1_spg46

Decomposition

Ca5P3H Ca CaH2

Computed at

2024-02-27 02:15:20

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: agm006507971).

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 agm006507971
data_agm006507971
_cell_length_a     10.73741
_cell_length_b     10.73741
_cell_length_c     10.73741
_cell_angle_alpha  146.09501
_cell_angle_beta   145.51603
_cell_angle_gamma  49.13732
_cell_volume       389.21523
_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
  Ca1 Ca 0.24574 0.70915 0.96453 1.00000
  Ca2 Ca 0.75426 0.71879 0.46341 1.00000
  Ca3 Ca 0.24462 0.20915 0.46341 1.00000
  Ca4 Ca 0.75538 0.21879 0.96453 1.00000
  Ca5 Ca 0.61260 0.12869 0.44039 1.00000
  Ca6 Ca 0.38740 0.82779 0.51609 1.00000
  Ca7 Ca 0.18830 0.62869 0.51609 1.00000
  Ca8 Ca 0.81170 0.32779 0.44039 1.00000
  Ca9 Ca 0.77612 0.70871 0.98483 1.00000
  Ca10 Ca 0.22388 0.20871 0.93258 1.00000
  P1 P 0.59528 0.56239 0.95546 1.00000
  P2 P 0.40472 0.36018 0.96711 1.00000
  P3 P 0.10693 0.06239 0.96711 1.00000
  P4 P 0.89307 0.86018 0.95546 1.00000
  H1 H 0.50000 0.96431 0.46431 1.00000
  H2 H 0.00000 0.46431 0.46431 1.00000
  H3 H 0.89334 0.35600 0.74934 1.00000
  H4 H 0.10666 0.85600 0.46266 1.00000
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