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Ca(Ce2Tc)4

Alexandria ALEX

Alex-ID: agm097936090 · Space group: P1 (#1)

Basic Information

Formula
Ca(Ce2Tc)4
Alex-ID
agm097936090
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
329.91
ų
Cell a
4.3391
Å
Cell b
9.9525
Å
Cell c
9.3527
Å
α angle
54.78
°
β angle
90.75
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Ce2Tc)4
Ca
1.00 · 7.7%
Ce
8.00 · 61.5%
Tc
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1381
eV/atom
Formation energy
0.0252
eV/atom
Corrected total energy
-90.6090
eV
Raw total energy
-90.6090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
25.8984
Total magnetisation
1.2943
μB

Additional Information

Prototype ID

AB4C8_777_spg1

Decomposition

Ce2Tc Ca

Computed at

2025-06-21 04:17:08

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: agm097936090).

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 agm097936090
data_agm097936090
_cell_length_a     4.33907
_cell_length_b     9.95252
_cell_length_c     9.35268
_cell_angle_alpha  54.77873
_cell_angle_beta   90.75470
_cell_angle_gamma  89.95672
_cell_volume       329.90665
_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
  Ca1 Ca 0.80434 0.10508 0.89282 1.00000
  Ce1 Ce 0.28880 0.10354 0.26331 1.00000
  Ce2 Ce 0.29397 0.72825 0.17177 1.00000
  Ce3 Ce 0.30147 0.52493 0.64248 1.00000
  Ce4 Ce 0.29946 0.24503 0.53501 1.00000
  Ce5 Ce 0.79044 0.87898 0.37035 1.00000
  Ce6 Ce 0.78110 0.39195 0.30108 1.00000
  Ce7 Ce 0.80970 0.46132 0.91021 1.00000
  Ce8 Ce 0.34616 0.83244 0.73585 1.00000
  Tc1 Tc 0.92621 0.75510 0.96556 1.00000
  Tc2 Tc 0.28290 0.46083 0.08810 1.00000
  Tc3 Tc 0.79952 0.49327 0.53700 1.00000
  Tc4 Tc 0.77592 0.01929 0.58646 1.00000
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