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Ca4HoPa3P8

Alexandria ALEX

Alex-ID: agm004736769 · Space group: R-3m (#166)

Basic Information

Formula
Ca4HoPa3P8
Alex-ID
agm004736769
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
377.28
ų
Cell a
8.1126
Å
Cell b
8.1084
Å
Cell c
8.1130
Å
α angle
120.02
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4HoPa3P8
Ca
4.00 · 25.0%
Ho
1.00 · 6.3%
Pa
3.00 · 18.8%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-1.2988
eV/atom
Corrected total energy
-105.1427
eV
Raw total energy
-105.1427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.0475
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ho5PaP6 Ca2PaP3 PaP

Computed at

2023-02-05 03:47:26.011597

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: agm004736769).

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 agm004736769
data_agm004736769
_cell_length_a     8.11259
_cell_length_b     8.10844
_cell_length_c     8.11298
_cell_angle_alpha  120.01654
_cell_angle_beta   119.99841
_cell_angle_gamma  90.00000
_cell_volume       377.28013
_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 0.50000 0.00000 0.00000 1.00000
  Ca2 Ca 0.50000 0.00000 0.50000 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Ca4 Ca 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.00000 0.50000 0.00000 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  P1 P 0.24626 0.72993 0.98367 1.00000
  P2 P 0.24628 0.72995 0.49256 1.00000
  P3 P 0.25642 0.26927 0.51284 1.00000
  P4 P 0.73741 0.72993 0.98367 1.00000
  P5 P 0.26259 0.27007 0.01633 1.00000
  P6 P 0.74358 0.73073 0.48716 1.00000
  P7 P 0.75372 0.27005 0.50744 1.00000
  P8 P 0.75374 0.27007 0.01633 1.00000
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