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YPa4C5

Alexandria ALEX

Alex-ID: agm006088511 · Space group: Immm (#71)

Basic Information

Formula
YPa4C5
Alex-ID
agm006088511
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
165.24
ų
Cell a
3.6115
Å
Cell b
5.0781
Å
Cell c
9.5335
Å
α angle
105.45
°
β angle
100.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YPa4C5
Y
1.00 · 10.0%
Pa
4.00 · 40.0%
C
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-0.4246
eV/atom
Corrected total energy
-94.8233
eV
Raw total energy
-94.8233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2048
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

YPa2C3 PaC

Computed at

2023-10-10 19:29:39

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: agm006088511).

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 agm006088511
data_agm006088511
_cell_length_a     3.61147
_cell_length_b     5.07813
_cell_length_c     9.53350
_cell_angle_alpha  105.44603
_cell_angle_beta   100.91831
_cell_angle_gamma  90.00000
_cell_volume       165.23888
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.40123 0.40123 0.80246 1.00000
  Pa2 Pa 0.80073 0.80073 0.60145 1.00000
  Pa3 Pa 0.19927 0.19927 0.39855 1.00000
  Pa4 Pa 0.59877 0.59877 0.19754 1.00000
  C1 C 0.60624 0.10624 0.21248 1.00000
  C2 C 0.80205 0.30205 0.60409 1.00000
  C3 C 0.19795 0.69795 0.39591 1.00000
  C4 C 0.00000 0.50000 0.00000 1.00000
  C5 C 0.39376 0.89376 0.78752 1.00000
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