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Ca6PH7

Alexandria ALEX

Alex-ID: agm006555151 · Space group: R3 (#146)

Basic Information

Formula
Ca6PH7
Alex-ID
agm006555151
Elements
3
Sites
14
Space group
R3 (#146)
Crystal system
trigonal
Volume
248.86
ų
Cell a
7.5125
Å
Cell b
7.5125
Å
Cell c
7.5125
Å
α angle
52.76
°
β angle
52.76
°
γ angle
52.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6PH7
Ca
6.00 · 42.9%
P
1.00 · 7.1%
H
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0743
eV/atom
Formation energy
-0.6288
eV/atom
Corrected total energy
-48.9036
eV
Raw total energy
-48.9036
eV

Electronic Structure

Indirect band gap
0.2129
eV
Direct band gap
0.3845
eV
DOS at Fermi level
1.7588
Total magnetisation
2.0335
μB

Additional Information

Prototype ID

AB6C7_65_spg146

Decomposition

Ca5P3H Ca CaH2

Computed at

2024-02-29 05:50:53.827481

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: agm006555151).

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 agm006555151
data_agm006555151
_cell_length_a     7.51247
_cell_length_b     7.51247
_cell_length_c     7.51247
_cell_angle_alpha  52.75668
_cell_angle_beta   52.75668
_cell_angle_gamma  52.75668
_cell_volume       248.86240
_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 0.92752 0.57578 0.23472 1.00000
  Ca2 Ca 0.76631 0.10578 0.40346 1.00000
  Ca3 Ca 0.40346 0.76631 0.10578 1.00000
  Ca4 Ca 0.57578 0.23472 0.92752 1.00000
  Ca5 Ca 0.23472 0.92752 0.57578 1.00000
  Ca6 Ca 0.10578 0.40346 0.76631 1.00000
  P1 P 0.99971 0.99971 0.99971 1.00000
  H1 H 0.78234 0.48476 0.11052 1.00000
  H2 H 0.86227 0.23248 0.53900 1.00000
  H3 H 0.53900 0.86227 0.23248 1.00000
  H4 H 0.33983 0.33983 0.33983 1.00000
  H5 H 0.48476 0.11052 0.78234 1.00000
  H6 H 0.11052 0.78234 0.48476 1.00000
  H7 H 0.23248 0.53900 0.86227 1.00000
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