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Ca6P3H

Alexandria ALEX

Alex-ID: agm006516640 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ca6P3H
Alex-ID
agm006516640
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
490.08
ų
Cell a
8.6740
Å
Cell b
8.6740
Å
Cell c
6.5153
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6P3H
Ca
12.00 · 60.0%
P
6.00 · 30.0%
H
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0846
eV/atom
Formation energy
-0.8977
eV/atom
Corrected total energy
-80.9168
eV
Raw total energy
-80.9168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0758
eV
DOS at Fermi level
2.9172
Total magnetisation
3.4432
μB

Additional Information

Prototype ID

AB3C6_495_spg36

Decomposition

Ca5P3H Ca

Computed at

2024-03-01 23:35:18.418201

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: agm006516640).

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 agm006516640
data_agm006516640
_cell_length_a     8.67401
_cell_length_b     8.67401
_cell_length_c     6.51531
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.30053
_cell_volume       490.07587
_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 0.82780 0.83377 0.68342 1.00000
  Ca2 Ca 0.83377 0.82780 0.18342 1.00000
  Ca3 Ca 0.55975 0.11470 0.90146 1.00000
  Ca4 Ca 0.11470 0.55975 0.40146 1.00000
  Ca5 Ca 0.49760 0.50240 0.68463 1.00000
  Ca6 Ca 0.78170 0.21830 0.40254 1.00000
  Ca7 Ca 0.21830 0.78170 0.90254 1.00000
  Ca8 Ca 0.50240 0.49760 0.18463 1.00000
  Ca9 Ca 0.88530 0.44025 0.90146 1.00000
  Ca10 Ca 0.44025 0.88530 0.40146 1.00000
  Ca11 Ca 0.16623 0.17220 0.68342 1.00000
  Ca12 Ca 0.17220 0.16623 0.18342 1.00000
  P1 P 0.78435 0.54807 0.44199 1.00000
  P2 P 0.54807 0.78435 0.94199 1.00000
  P3 P 0.89037 0.10963 0.94146 1.00000
  P4 P 0.10963 0.89037 0.44146 1.00000
  P5 P 0.21565 0.45193 0.94199 1.00000
  P6 P 0.45193 0.21565 0.44199 1.00000
  H1 H 0.62627 0.37373 0.93229 1.00000
  H2 H 0.37373 0.62627 0.43229 1.00000
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