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PaCrSiH

Alexandria ALEX

Alex-ID: agm007482944 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
PaCrSiH
Alex-ID
agm007482944
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
113.42
ų
Cell a
4.0132
Å
Cell b
4.0132
Å
Cell c
7.0421
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaCrSiH
Pa
2.00 · 25.0%
Cr
2.00 · 25.0%
Si
2.00 · 25.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-0.4477
eV/atom
Corrected total energy
-59.1515
eV
Raw total energy
-59.1515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
6.1303
Total magnetisation
3.9470
μB

Additional Information

Prototype ID

ABCD_0_spg129

Decomposition

PaSiH Cr3Si Pa3Si2 PaH3

Computed at

2025-01-18 07:57:04

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: agm007482944).

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 agm007482944
data_agm007482944
_cell_length_a     4.01320
_cell_length_b     4.01320
_cell_length_c     7.04210
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       113.41819
_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
  Pa1 Pa 0.00000 0.50000 0.67569 1.00000
  Pa2 Pa 0.50000 0.00000 0.32431 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.50000 0.00000 0.80507 1.00000
  Si2 Si 0.00000 0.50000 0.19493 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
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