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Ce4TcPb2

Alexandria ALEX

Alex-ID: agm003444571 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ce4TcPb2
Alex-ID
agm003444571
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
210.63
ų
Cell a
3.6573
Å
Cell b
9.3880
Å
Cell c
6.5446
Å
α angle
110.39
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4TcPb2
Ce
4.00 · 57.1%
Tc
1.00 · 14.3%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2373
eV/atom
Formation energy
-0.0823
eV/atom
Corrected total energy
-42.0942
eV
Raw total energy
-42.0942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
20.1067
Total magnetisation
2.5115
μB

Additional Information

Prototype ID

AB2C4_1066_spg65

Decomposition

Ce6Tc2Pb CeTc2 Ce5Pb4

Computed at

2022-02-20 02:14:09.244860

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: agm003444571).

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 agm003444571
data_agm003444571
_cell_length_a     3.65729
_cell_length_b     9.38802
_cell_length_c     6.54456
_cell_angle_alpha  110.38561
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       210.63210
_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 0.50000 0.07135 0.78840 1.00000
  Ce2 Ce 0.00000 0.40953 0.24019 1.00000
  Ce3 Ce 0.50000 0.07178 0.35465 1.00000
  Ce4 Ce 0.00000 0.73331 0.90274 1.00000
  Tc1 Tc 0.00000 0.07085 0.07118 1.00000
  Pb1 Pb 0.50000 0.40820 0.73994 1.00000
  Pb2 Pb 0.50000 0.73481 0.40308 1.00000
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