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Tm2Zn2Co2C

Alexandria ALEX

Alex-ID: agm024193881 · Space group: C2/m (#12)

Basic Information

Formula
Tm2Zn2Co2C
Alex-ID
agm024193881
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
111.91
ų
Cell a
5.6502
Å
Cell b
5.6502
Å
Cell c
6.9479
Å
α angle
55.35
°
β angle
124.65
°
γ angle
140.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Zn2Co2C
Tm
2.00 · 28.6%
Zn
2.00 · 28.6%
Co
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-0.3018
eV/atom
Corrected total energy
-37.0836
eV
Raw total energy
-37.0836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
3.6595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

TmZn2 TmCo3 TmCoC2

Computed at

2025-06-07 12:40:31

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: agm024193881).

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 agm024193881
data_agm024193881
_cell_length_a     5.65018
_cell_length_b     5.65018
_cell_length_c     6.94793
_cell_angle_alpha  55.35432
_cell_angle_beta   124.64568
_cell_angle_gamma  140.74424
_cell_volume       111.90810
_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
  Tm1 Tm 0.44476 0.55524 0.72122 1.00000
  Tm2 Tm 0.55524 0.44476 0.27878 1.00000
  Zn1 Zn 0.85007 0.14993 0.30992 1.00000
  Zn2 Zn 0.14993 0.85007 0.69008 1.00000
  Co1 Co 0.80852 0.19148 0.92086 1.00000
  Co2 Co 0.19148 0.80852 0.07914 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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