Navigation

HEAS Data Platform · Materials Science Database

Zr2PaBC4

Alexandria ALEX

Alex-ID: agm004777458 · Space group: Cmcm (#63)

Basic Information

Formula
Zr2PaBC4
Alex-ID
agm004777458
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
196.34
ų
Cell a
3.3158
Å
Cell b
5.6664
Å
Cell c
10.9279
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2PaBC4
Zr
4.00 · 25.0%
Pa
2.00 · 12.5%
B
2.00 · 12.5%
C
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2627
eV/atom
Formation energy
-0.3767
eV/atom
Corrected total energy
-146.3634
eV
Raw total energy
-146.3634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
2.1403
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_403_spg63

Decomposition

PaBC ZrC C

Computed at

2023-01-21 17:04:34.759528

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: agm004777458).

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 agm004777458
data_agm004777458
_cell_length_a     3.31584
_cell_length_b     5.66645
_cell_length_c     10.92790
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.01283
_cell_volume       196.33982
_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
  Zr1 Zr 0.36507 0.73015 0.55367 1.00000
  Zr2 Zr 0.63493 0.26985 0.05367 1.00000
  Zr3 Zr 0.63493 0.26985 0.44633 1.00000
  Zr4 Zr 0.36507 0.73015 0.94633 1.00000
  Pa1 Pa 0.09406 0.18811 0.75000 1.00000
  Pa2 Pa 0.90594 0.81189 0.25000 1.00000
  B1 B 0.81956 0.63912 0.75000 1.00000
  B2 B 0.18044 0.36088 0.25000 1.00000
  C1 C 0.26983 0.53965 0.13259 1.00000
  C2 C 0.73017 0.46035 0.63259 1.00000
  C3 C 0.73017 0.46035 0.86741 1.00000
  C4 C 0.26983 0.53965 0.36741 1.00000
  C5 C 0.00000 0.00000 0.50000 1.00000
  C6 C 0.00000 0.00000 0.00000 1.00000
  C7 C 0.43326 0.86652 0.75000 1.00000
  C8 C 0.56674 0.13348 0.25000 1.00000
Get direct link