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Ce4TcIr

Alexandria ALEX

Alex-ID: agm003736622 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ce4TcIr
Alex-ID
agm003736622
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
304.81
ų
Cell a
5.2146
Å
Cell b
5.9146
Å
Cell c
10.2209
Å
α angle
90.00
°
β angle
104.78
°
γ angle
90.00
°

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
0.1685
eV/atom
Formation energy
-0.1790
eV/atom
Corrected total energy
-88.0734
eV
Raw total energy
-88.0734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
24.9990
Total magnetisation
1.2195
μB

Additional Information

Prototype ID

ABC4_1653_spg36

Decomposition

Ce5Ir3 Ce7Ir3 Ce2Tc

Computed at

2022-04-19 06:58:42.986213

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: agm003736622).

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 agm003736622
data_agm003736622
_cell_length_a     5.21460
_cell_length_b     5.91461
_cell_length_c     10.22093
_cell_angle_alpha  90.00000
_cell_angle_beta   104.77916
_cell_angle_gamma  90.00000
_cell_volume       304.80769
_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 0.88865 0.23910 0.77730 1.00000
  Ce2 Ce 0.11135 0.73910 0.22270 1.00000
  Ce3 Ce 0.44055 0.83173 0.88110 1.00000
  Ce4 Ce 0.55945 0.33173 0.11890 1.00000
  Ce5 Ce 0.72374 0.55782 0.44748 1.00000
  Ce6 Ce 0.27626 0.05782 0.55252 1.00000
  Ce7 Ce 0.70724 0.10683 0.41447 1.00000
  Ce8 Ce 0.29276 0.60683 0.58553 1.00000
  Tc1 Tc 0.84752 0.85942 0.69503 1.00000
  Tc2 Tc 0.15248 0.35942 0.30497 1.00000
  Ir1 Ir 0.57867 0.83852 0.15735 1.00000
  Ir2 Ir 0.42133 0.33852 0.84265 1.00000
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