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ZrPaTaC3

Alexandria ALEX

Alex-ID: agm005039744 · Space group: P2_1/m (#11)

Basic Information

Formula
ZrPaTaC3
Alex-ID
agm005039744
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
164.20
ų
Cell a
3.3583
Å
Cell b
5.7649
Å
Cell c
8.6916
Å
α angle
102.63
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrPaTaC3
Zr
2.00 · 16.7%
Pa
2.00 · 16.7%
Ta
2.00 · 16.7%
C
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0746
eV/atom
Formation energy
-0.5981
eV/atom
Corrected total energy
-122.3189
eV
Raw total energy
-122.3189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0279
eV
DOS at Fermi level
4.3667
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_407_spg11

Decomposition

ZrC PaTaC2

Computed at

2022-07-05 13:23:42.896488

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: agm005039744).

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 agm005039744
data_agm005039744
_cell_length_a     3.35829
_cell_length_b     5.76495
_cell_length_c     8.69163
_cell_angle_alpha  102.62570
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       164.20405
_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 0.25000 0.76872 0.04854 1.00000
  Zr2 Zr 0.75000 0.23128 0.95146 1.00000
  Pa1 Pa 0.75000 0.64793 0.69273 1.00000
  Pa2 Pa 0.25000 0.35207 0.30727 1.00000
  Ta1 Ta 0.25000 0.13159 0.63691 1.00000
  Ta2 Ta 0.75000 0.86841 0.36309 1.00000
  C1 C 0.25000 0.75172 0.48975 1.00000
  C2 C 0.75000 0.04870 0.16647 1.00000
  C3 C 0.75000 0.55950 0.17236 1.00000
  C4 C 0.75000 0.24828 0.51025 1.00000
  C5 C 0.25000 0.44050 0.82764 1.00000
  C6 C 0.25000 0.95130 0.83353 1.00000
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