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Ce2Tc12B7

Alexandria ALEX

Alex-ID: agm005672955 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Ce2Tc12B7
Alex-ID
agm005672955
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
271.32
ų
Cell a
3.0444
Å
Cell b
10.1442
Å
Cell c
10.1442
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Tc12B7
Ce
2.00 · 9.5%
Tc
12.00 · 57.1%
B
7.00 · 33.3%

Energy & Stability

Energy above hull
0.1983
eV/atom
Formation energy
-0.1547
eV/atom
Corrected total energy
-186.2513
eV
Raw total energy
-186.2513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0267
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B7C12_15_spg174

Decomposition

CeTcB2 Tc7B3 CeTc2

Computed at

2023-06-21 06:24:42.631369

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: agm005672955).

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 agm005672955
data_agm005672955
_cell_length_a     3.04443
_cell_length_b     10.14423
_cell_length_c     10.14423
_cell_angle_alpha  120.00004
_cell_angle_beta   89.99999
_cell_angle_gamma  89.99999
_cell_volume       271.31543
_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 0.25059 0.33333 0.66667 1.00000
  Ce2 Ce 0.74941 0.66667 0.33333 1.00000
  Tc1 Tc 0.25371 0.62231 0.05695 1.00000
  Tc2 Tc 0.25371 0.43464 0.37769 1.00000
  Tc3 Tc 0.25371 0.94305 0.56536 1.00000
  Tc4 Tc 0.74629 0.37769 0.94305 1.00000
  Tc5 Tc 0.74629 0.56536 0.62231 1.00000
  Tc6 Tc 0.74629 0.05695 0.43464 1.00000
  Tc7 Tc 0.26014 0.12009 0.25176 1.00000
  Tc8 Tc 0.26014 0.13167 0.87991 1.00000
  Tc9 Tc 0.26014 0.74824 0.86833 1.00000
  Tc10 Tc 0.73986 0.87991 0.74824 1.00000
  Tc11 Tc 0.73986 0.86833 0.12009 1.00000
  Tc12 Tc 0.73986 0.25176 0.13167 1.00000
  B1 B 0.50000 0.00000 0.00000 1.00000
  B2 B 0.24949 0.88320 0.29756 1.00000
  B3 B 0.24949 0.41436 0.11680 1.00000
  B4 B 0.24949 0.70244 0.58564 1.00000
  B5 B 0.75051 0.11680 0.70244 1.00000
  B6 B 0.75051 0.58564 0.88320 1.00000
  B7 B 0.75051 0.29756 0.41436 1.00000
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