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Ce2Co4TcP3

Alexandria ALEX

Alex-ID: agm004539552 · Space group: P-4m2 (#115)

Basic Information

Formula
Ce2Co4TcP3
Alex-ID
agm004539552
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
147.48
ų
Cell a
3.9457
Å
Cell b
3.9457
Å
Cell c
9.4726
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Co4TcP3
Ce
2.00 · 20.0%
Co
4.00 · 40.0%
Tc
1.00 · 10.0%
P
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0838
eV/atom
Formation energy
-0.8020
eV/atom
Corrected total energy
-74.9790
eV
Raw total energy
-74.9790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
6.7514
Total magnetisation
2.1361
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Ce7Co17P12 CoTc3 CeCoP Ce(Tc2P)2

Computed at

2022-06-21 19:45:14.275140

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: agm004539552).

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 agm004539552
data_agm004539552
_cell_length_a     3.94575
_cell_length_b     3.94575
_cell_length_c     9.47258
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       147.47791
_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 0.00000 0.23842 1.00000
  Ce2 Ce 0.00000 0.50000 0.76158 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Co3 Co 0.50000 0.00000 0.62961 1.00000
  Co4 Co 0.00000 0.50000 0.37039 1.00000
  Tc1 Tc 0.50000 0.50000 0.50000 1.00000
  P1 P 0.00000 0.00000 0.50000 1.00000
  P2 P 0.50000 0.00000 0.87345 1.00000
  P3 P 0.00000 0.50000 0.12655 1.00000
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