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Ce2Zn2Tc2C

Alexandria ALEX

Alex-ID: agm004555152 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ce2Zn2Tc2C
Alex-ID
agm004555152
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
122.57
ų
Cell a
3.5145
Å
Cell b
5.8821
Å
Cell c
6.4202
Å
α angle
76.08
°
β angle
90.01
°
γ angle
72.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Zn2Tc2C
Ce
2.00 · 28.6%
Zn
2.00 · 28.6%
Tc
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1082
eV/atom
Formation energy
-0.1387
eV/atom
Corrected total energy
-45.3508
eV
Raw total energy
-45.3508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
8.4376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_51_spg12

Decomposition

Ce2Tc2C3 Ce2Zn3Tc Tc

Computed at

2022-06-22 01:36:31.303434

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: agm004555152).

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 agm004555152
data_agm004555152
_cell_length_a     3.51454
_cell_length_b     5.88206
_cell_length_c     6.42018
_cell_angle_alpha  76.07516
_cell_angle_beta   90.00546
_cell_angle_gamma  72.62078
_cell_volume       122.56947
_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
  Ce1 Ce 0.49381 0.01239 0.71805 1.00000
  Ce2 Ce 0.50619 0.98761 0.28195 1.00000
  Zn1 Zn 0.79792 0.40437 0.38155 1.00000
  Zn2 Zn 0.20208 0.59563 0.61845 1.00000
  Tc1 Tc 0.81718 0.36561 0.92864 1.00000
  Tc2 Tc 0.18282 0.63439 0.07136 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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