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Y2PaCrC4

Alexandria ALEX

Alex-ID: agm004776964 · Space group: Cmcm (#63)

Basic Information

Formula
Y2PaCrC4
Alex-ID
agm004776964
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
239.25
ų
Cell a
3.4406
Å
Cell b
6.0319
Å
Cell c
12.0278
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2PaCrC4
Y
4.00 · 25.0%
Pa
2.00 · 12.5%
Cr
2.00 · 12.5%
C
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2774
eV/atom
Formation energy
-0.0688
eV/atom
Corrected total energy
-138.9883
eV
Raw total energy
-138.9882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6814
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_403_spg63

Decomposition

YPa2C3 Pa2Cr2C3 Y2Cr2C3 Y4C7

Computed at

2023-01-21 20:17:33.923666

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: agm004776964).

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 agm004776964
data_agm004776964
_cell_length_a     3.44064
_cell_length_b     6.03186
_cell_length_c     12.02777
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.57112
_cell_volume       239.25020
_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 0.36836 0.73673 0.54488 1.00000
  Y2 Y 0.63164 0.26327 0.04488 1.00000
  Y3 Y 0.63164 0.26327 0.45512 1.00000
  Y4 Y 0.36836 0.73673 0.95512 1.00000
  Pa1 Pa 0.09209 0.18419 0.75000 1.00000
  Pa2 Pa 0.90791 0.81581 0.25000 1.00000
  Cr1 Cr 0.82847 0.65693 0.75000 1.00000
  Cr2 Cr 0.17153 0.34307 0.25000 1.00000
  C1 C 0.27448 0.54895 0.13890 1.00000
  C2 C 0.72552 0.45105 0.63890 1.00000
  C3 C 0.72552 0.45105 0.86110 1.00000
  C4 C 0.27448 0.54895 0.36110 1.00000
  C5 C 0.00000 0.00000 0.50000 1.00000
  C6 C 0.00000 0.00000 0.00000 1.00000
  C7 C 0.42811 0.85622 0.75000 1.00000
  C8 C 0.57189 0.14378 0.25000 1.00000
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