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Dy2Ti2Ge2C

Alexandria ALEX

Alex-ID: agm004539723 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Dy2Ti2Ge2C
Alex-ID
agm004539723
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
131.34
ų
Cell a
4.1707
Å
Cell b
4.1707
Å
Cell c
8.1061
Å
α angle
104.91
°
β angle
104.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Ti2Ge2C
Dy
2.00 · 28.6%
Ti
2.00 · 28.6%
Ge
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8344
eV/atom
Corrected total energy
-49.2892
eV
Raw total energy
-49.2892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0415
eV
DOS at Fermi level
5.3389
Total magnetisation
1.0528
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Dy2Ti2Ge2C

Computed at

2022-06-22 01:18:14.258560

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: agm004539723).

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 agm004539723
data_agm004539723
_cell_length_a     4.17072
_cell_length_b     4.17072
_cell_length_c     8.10613
_cell_angle_alpha  104.90740
_cell_angle_beta   104.90740
_cell_angle_gamma  90.00000
_cell_volume       131.34257
_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
  Dy1 Dy 0.16604 0.16604 0.33208 1.00000
  Dy2 Dy 0.83396 0.83396 0.66792 1.00000
  Ti1 Ti 0.00000 0.50000 0.00000 1.00000
  Ti2 Ti 0.50000 0.00000 0.00000 1.00000
  Ge1 Ge 0.37318 0.37319 0.74637 1.00000
  Ge2 Ge 0.62682 0.62681 0.25363 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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