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Er(Ti2C)4

Alexandria ALEX

Alex-ID: agm097775909 · Space group: Pm (#6)

Basic Information

Formula
Er(Ti2C)4
Alex-ID
agm097775909
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
189.22
ų
Cell a
3.1583
Å
Cell b
7.9592
Å
Cell c
8.2474
Å
α angle
65.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(Ti2C)4
Er
1.00 · 7.7%
Ti
8.00 · 61.5%
C
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1881
eV/atom
Formation energy
-0.4068
eV/atom
Corrected total energy
-109.9059
eV
Raw total energy
-109.9059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2840
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_785_spg1

Decomposition

Ti3C2 Er Ti

Computed at

2025-06-12 12:10:33

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: agm097775909).

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 agm097775909
data_agm097775909
_cell_length_a     3.15835
_cell_length_b     7.95917
_cell_length_c     8.24736
_cell_angle_alpha  65.88234
_cell_angle_beta   89.99942
_cell_angle_gamma  90.00456
_cell_volume       189.22314
_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 0.69217 0.93124 0.00883 1.00000
  Ti1 Ti 0.69224 0.18665 0.29393 1.00000
  Ti2 Ti 0.69235 0.54977 0.02694 1.00000
  Ti3 Ti 0.69241 0.61768 0.66954 1.00000
  Ti4 Ti 0.69230 0.27310 0.64052 1.00000
  Ti5 Ti 0.19235 0.83494 0.37285 1.00000
  Ti6 Ti 0.19228 0.48852 0.34078 1.00000
  Ti7 Ti 0.19230 0.30378 0.92497 1.00000
  Ti8 Ti 0.19234 0.94871 0.65366 1.00000
  C1 C 0.19223 0.10836 0.80387 1.00000
  C2 C 0.19229 0.36973 0.15454 1.00000
  C3 C 0.19238 0.48070 0.61022 1.00000
  C4 C 0.69236 0.90682 0.49935 1.00000
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