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ErTa2AlC4

Alexandria ALEX

Alex-ID: agm004780907 · Space group: Cmcm (#63)

Basic Information

Formula
ErTa2AlC4
Alex-ID
agm004780907
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
197.28
ų
Cell a
3.2507
Å
Cell b
5.6941
Å
Cell c
11.1207
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTa2AlC4
Er
2.00 · 12.5%
Ta
4.00 · 25.0%
Al
2.00 · 12.5%
C
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1948
eV/atom
Formation energy
-0.2718
eV/atom
Corrected total energy
-142.1665
eV
Raw total energy
-142.1665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0371
eV
DOS at Fermi level
1.5242
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

Er(AlC)3 ErTa2C3 TaC C

Computed at

2022-07-13 10:32:32.237558

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: agm004780907).

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 agm004780907
data_agm004780907
_cell_length_a     3.25070
_cell_length_b     5.69413
_cell_length_c     11.12073
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.58536
_cell_volume       197.27969
_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
  Er1 Er 0.11353 0.22706 0.75000 1.00000
  Er2 Er 0.88647 0.77294 0.25000 1.00000
  Ta1 Ta 0.36855 0.73711 0.54306 1.00000
  Ta2 Ta 0.63145 0.26289 0.04306 1.00000
  Ta3 Ta 0.63145 0.26289 0.45694 1.00000
  Ta4 Ta 0.36855 0.73711 0.95694 1.00000
  Al1 Al 0.84951 0.69903 0.75000 1.00000
  Al2 Al 0.15049 0.30097 0.25000 1.00000
  C1 C 0.26315 0.52630 0.11267 1.00000
  C2 C 0.73685 0.47370 0.61267 1.00000
  C3 C 0.73685 0.47370 0.88733 1.00000
  C4 C 0.26315 0.52630 0.38733 1.00000
  C5 C 0.00000 0.00000 0.50000 1.00000
  C6 C 0.00000 0.00000 0.00000 1.00000
  C7 C 0.44669 0.89337 0.75000 1.00000
  C8 C 0.55331 0.10663 0.25000 1.00000
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