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Y6TmC8

Alexandria ALEX

Alex-ID: agm072933893 · Space group: P-1 (#2)

Basic Information

Formula
Y6TmC8
Alex-ID
agm072933893
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
256.38
ų
Cell a
6.1872
Å
Cell b
6.2888
Å
Cell c
6.9565
Å
α angle
88.54
°
β angle
104.70
°
γ angle
101.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6TmC8
Y
6.00 · 40.0%
Tm
1.00 · 6.7%
C
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1072
eV/atom
Formation energy
-0.2219
eV/atom
Corrected total energy
-120.3693
eV
Raw total energy
-120.3693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0370
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_385_spg2

Decomposition

Y4C5 Tm3C4 Y2C

Computed at

2024-10-05 13:19:06.275988

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: agm072933893).

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 agm072933893
data_agm072933893
_cell_length_a     6.18718
_cell_length_b     6.28884
_cell_length_c     6.95647
_cell_angle_alpha  88.54036
_cell_angle_beta   104.70006
_cell_angle_gamma  101.60084
_cell_volume       256.37606
_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
  Y1 Y 0.70620 0.46684 0.89573 1.00000
  Y2 Y 0.42625 0.92149 0.74383 1.00000
  Y3 Y 0.91049 0.70557 0.36604 1.00000
  Y4 Y 0.29380 0.53316 0.10427 1.00000
  Y5 Y 0.57375 0.07851 0.25617 1.00000
  Y6 Y 0.08951 0.29443 0.63396 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  C1 C 0.91821 0.80484 0.69769 1.00000
  C2 C 0.08179 0.19516 0.30231 1.00000
  C3 C 0.64922 0.77774 0.06948 1.00000
  C4 C 0.78089 0.93831 0.60565 1.00000
  C5 C 0.05788 0.66875 0.78554 1.00000
  C6 C 0.35078 0.22226 0.93052 1.00000
  C7 C 0.21911 0.06169 0.39435 1.00000
  C8 C 0.94212 0.33125 0.21446 1.00000
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