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Er2Al2Tc2C

Alexandria ALEX

Alex-ID: agm024293068 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Er2Al2Tc2C
Alex-ID
agm024293068
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.28
ų
Cell a
5.9848
Å
Cell b
5.9848
Å
Cell c
7.5654
Å
α angle
56.86
°
β angle
123.14
°
γ angle
145.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Al2Tc2C
Er
2.00 · 28.6%
Al
2.00 · 28.6%
Tc
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-0.4396
eV/atom
Corrected total energy
-49.6498
eV
Raw total energy
-49.6498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
2.6946
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_58_spg2

Decomposition

AlTc2 Er2Al3Tc Er2TcC2

Computed at

2025-06-08 21:48:44

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: agm024293068).

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 agm024293068
data_agm024293068
_cell_length_a     5.98476
_cell_length_b     5.98476
_cell_length_c     7.56543
_cell_angle_alpha  56.86385
_cell_angle_beta   123.13615
_cell_angle_gamma  145.68804
_cell_volume       125.28277
_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 0.57028 0.42972 0.27684 1.00000
  Er2 Er 0.42972 0.57028 0.72316 1.00000
  Al1 Al 0.13395 0.86605 0.66648 1.00000
  Al2 Al 0.86605 0.13395 0.33352 1.00000
  Tc1 Tc 0.19116 0.80884 0.06544 1.00000
  Tc2 Tc 0.80884 0.19116 0.93456 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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