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LiCd4(TcO3)4

Alexandria ALEX

Alex-ID: agm005255262 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiCd4(TcO3)4
Alex-ID
agm005255262
Elements
4
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
246.85
ų
Cell a
5.5453
Å
Cell b
5.6271
Å
Cell c
7.9177
Å
α angle
90.85
°
β angle
92.20
°
γ angle
90.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCd4(TcO3)4
Li
1.00 · 4.8%
Cd
4.00 · 19.0%
Tc
4.00 · 19.0%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.2054
eV/atom
Formation energy
-1.5001
eV/atom
Corrected total energy
-138.0733
eV
Raw total energy
-129.6458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0336
eV
DOS at Fermi level
4.6842
Total magnetisation
11.0996
μB

Additional Information

Prototype ID

AB4C4D12_27_spg1

Decomposition

CdO Li2TcO3 Cd TcO2

Computed at

2023-05-08 16:39:22.203751

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: agm005255262).

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 agm005255262
data_agm005255262
_cell_length_a     5.54526
_cell_length_b     5.62711
_cell_length_c     7.91774
_cell_angle_alpha  90.85038
_cell_angle_beta   92.19958
_cell_angle_gamma  90.27320
_cell_volume       246.85095
_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
  Li1 Li 0.13243 0.10584 0.56761 1.00000
  Cd1 Cd 0.51111 0.45267 0.73935 1.00000
  Cd2 Cd 0.95716 0.91592 0.79295 1.00000
  Cd3 Cd 0.49271 0.54522 0.24365 1.00000
  Cd4 Cd 0.00799 0.04799 0.23254 1.00000
  Tc1 Tc 0.99535 0.49030 0.00017 1.00000
  Tc2 Tc 0.52624 0.00381 0.49272 1.00000
  Tc3 Tc 0.00733 0.52098 0.49513 1.00000
  Tc4 Tc 0.48726 0.99773 0.99629 1.00000
  O1 O 0.78942 0.19509 0.94790 1.00000
  O2 O 0.71386 0.71244 0.56043 1.00000
  O3 O 0.20145 0.82027 0.43932 1.00000
  O4 O 0.29129 0.28894 0.06010 1.00000
  O5 O 0.19261 0.79539 0.05213 1.00000
  O6 O 0.31844 0.31745 0.44636 1.00000
  O7 O 0.81865 0.20969 0.55750 1.00000
  O8 O 0.68259 0.68851 0.94715 1.00000
  O9 O 0.38551 0.04247 0.74187 1.00000
  O10 O 0.10733 0.53574 0.75067 1.00000
  O11 O 0.60968 0.95379 0.24695 1.00000
  O12 O 0.89660 0.46093 0.24755 1.00000
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