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HEAS Data Platform · Materials Science Database

ScPa2TaC4

Alexandria ALEX

Alex-ID: agm004836728 · Space group: Imma (#74)

Basic Information

Formula
ScPa2TaC4
Alex-ID
agm004836728
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
226.13
ų
Cell a
6.8401
Å
Cell b
6.8401
Å
Cell c
6.9228
Å
α angle
120.40
°
β angle
120.40
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScPa2TaC4
Sc
2.00 · 12.5%
Pa
4.00 · 25.0%
Ta
2.00 · 12.5%
C
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0469
eV/atom
Formation energy
-0.5133
eV/atom
Corrected total energy
-156.3673
eV
Raw total energy
-156.3673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0265
eV
DOS at Fermi level
9.3894
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

ScTaC2 PaC

Computed at

2023-01-21 21:27:29.636423

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: agm004836728).

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 agm004836728
data_agm004836728
_cell_length_a     6.84006
_cell_length_b     6.84013
_cell_length_c     6.92280
_cell_angle_alpha  120.39958
_cell_angle_beta   120.40072
_cell_angle_gamma  90.04991
_cell_volume       226.12728
_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
  Sc1 Sc 0.00000 0.50000 0.00000 1.00000
  Sc2 Sc 1.00000 0.50000 0.50000 1.00000
  Pa1 Pa 0.50000 1.00000 1.00000 1.00000
  Pa2 Pa 0.50000 0.00000 0.50000 1.00000
  Pa3 Pa 1.00000 1.00000 0.50000 1.00000
  Pa4 Pa 0.50000 0.50000 1.00000 1.00000
  Ta1 Ta 0.50000 0.50000 0.50000 1.00000
  Ta2 Ta 1.00000 0.00000 0.00000 1.00000
  C1 C 0.23755 0.75894 0.99824 1.00000
  C2 C 0.74106 0.26245 0.50176 1.00000
  C3 C 0.25894 0.73755 0.49824 1.00000
  C4 C 0.76245 0.24106 0.00176 1.00000
  C5 C 0.75345 0.74656 0.97985 1.00000
  C6 C 0.75344 0.74655 0.52015 1.00000
  C7 C 0.24656 0.25345 0.47985 1.00000
  C8 C 0.24655 0.25344 0.02015 1.00000
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