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Yb3GeC

Alexandria ALEX

Alex-ID: agm002259596 · Space group: Cmcm (#63)

Basic Information

Formula
Yb3GeC
Alex-ID
agm002259596
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
233.34
ų
Cell a
3.6629
Å
Cell b
6.7526
Å
Cell c
9.8009
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb3GeC
Ge
2.00 · 20.0%
Yb
6.00 · 60.0%
C
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3588
eV/atom
Formation energy
-0.0826
eV/atom
Corrected total energy
-37.6640
eV
Raw total energy
-37.6640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3932
Total magnetisation
2.4826
μB

Additional Information

Prototype ID

ABC3_11_spg63

Decomposition

Yb2Ge Yb Yb2C3

Computed at

2019-01-07 07:36:17

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: agm002259596).

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 agm002259596
data_agm002259596
_cell_length_a     3.66286
_cell_length_b     6.75262
_cell_length_c     9.80093
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.72433
_cell_volume       233.34309
_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
  Ge1 Ge 0.25057 0.50039 0.25000 1.00000
  Ge2 Ge 0.74944 0.49957 0.75000 1.00000
  Yb1 Yb 0.13091 0.26145 0.54307 1.00000
  Yb2 Yb 0.56360 0.12636 0.25000 1.00000
  Yb3 Yb 0.43640 0.87360 0.75000 1.00000
  Yb4 Yb 0.13091 0.26145 0.95693 1.00000
  Yb5 Yb 0.86909 0.73851 0.04307 1.00000
  Yb6 Yb 0.86909 0.73851 0.45693 1.00000
  C1 C 0.50000 0.99998 0.50000 1.00000
  C2 C 0.50000 0.99998 1.00000 1.00000
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