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Ce4TcIr

Alexandria ALEX

Alex-ID: agm005808805 · Space group: C2/c (#15)

Basic Information

Formula
Ce4TcIr
Alex-ID
agm005808805
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
286.03
ų
Cell a
6.0940
Å
Cell b
7.5783
Å
Cell c
7.5783
Å
α angle
110.05
°
β angle
106.41
°
γ angle
106.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4TcIr
Ce
8.00 · 66.7%
Tc
2.00 · 16.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
-0.3121
eV/atom
Corrected total energy
-89.6696
eV
Raw total energy
-89.6696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
27.7067
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Ce5Ir3 Ce7Ir3 Ce2Tc

Computed at

2023-07-31 13:26:21.284353

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: agm005808805).

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 agm005808805
data_agm005808805
_cell_length_a     6.09400
_cell_length_b     7.57830
_cell_length_c     7.57829
_cell_angle_alpha  110.05307
_cell_angle_beta   106.41453
_cell_angle_gamma  106.41454
_cell_volume       286.03489
_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 0.79550 0.60210 0.76216 1.00000
  Ce2 Ce 0.09039 0.94092 0.30089 1.00000
  Ce3 Ce 0.70450 0.23784 0.39790 1.00000
  Ce4 Ce 0.40961 0.69911 0.05908 1.00000
  Ce5 Ce 0.59039 0.30089 0.94092 1.00000
  Ce6 Ce 0.29550 0.76216 0.60210 1.00000
  Ce7 Ce 0.90961 0.05908 0.69911 1.00000
  Ce8 Ce 0.20450 0.39790 0.23784 1.00000
  Tc1 Tc 0.25000 0.99808 0.00192 1.00000
  Tc2 Tc 0.75000 0.00192 0.99808 1.00000
  Ir1 Ir 0.75000 0.62734 0.37266 1.00000
  Ir2 Ir 0.25000 0.37266 0.62734 1.00000
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