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LiCd4(TcO3)4

Alexandria ALEX

Alex-ID: agm005237311 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
LiCd4(TcO3)4
Alex-ID
agm005237311
Elements
4
Sites
21
Space group
Pm (#6)
Crystal system
monoclinic
Volume
248.29
ų
Cell a
5.5739
Å
Cell b
5.6029
Å
Cell c
7.9515
Å
α angle
90.02
°
β angle
90.06
°
γ angle
89.03
°

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
0.2169
eV/atom
Formation energy
-1.4887
eV/atom
Corrected total energy
-137.8333
eV
Raw total energy
-129.4059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0321
eV
DOS at Fermi level
6.4384
Total magnetisation
11.0188
μB

Additional Information

Prototype ID

AB4C4D12_44_spg6

Decomposition

CdO Li2TcO3 Cd TcO2

Computed at

2023-05-08 16:42:21.199271

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: agm005237311).

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 agm005237311
data_agm005237311
_cell_length_a     5.57387
_cell_length_b     5.60286
_cell_length_c     7.95148
_cell_angle_alpha  90.01712
_cell_angle_beta   90.06234
_cell_angle_gamma  89.03313
_cell_volume       248.28601
_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 0.68658 0.77088 0.74936 1.00000
  Cd1 Cd 0.42722 0.43817 0.75168 1.00000
  Cd2 Cd 0.07585 0.99721 0.75057 1.00000
  Cd3 Cd 0.46545 0.49437 0.25036 1.00000
  Cd4 Cd 0.97767 0.00735 0.25044 1.00000
  Tc1 Tc 0.51605 0.99976 0.01064 1.00000
  Tc2 Tc 0.00645 0.49970 0.49598 1.00000
  Tc3 Tc 0.51709 0.99987 0.48948 1.00000
  Tc4 Tc 0.00490 0.49980 0.00428 1.00000
  O1 O 0.82892 0.81585 0.95510 1.00000
  O2 O 0.32183 0.69402 0.54782 1.00000
  O3 O 0.20735 0.19283 0.44995 1.00000
  O4 O 0.70366 0.30743 0.05463 1.00000
  O5 O 0.20504 0.19217 0.04968 1.00000
  O6 O 0.70743 0.30507 0.44263 1.00000
  O7 O 0.83102 0.81622 0.54479 1.00000
  O8 O 0.31900 0.69532 0.95274 1.00000
  O9 O 0.97924 0.40399 0.74993 1.00000
  O10 O 0.49026 0.06354 0.74986 1.00000
  O11 O 0.05261 0.60037 0.25009 1.00000
  O12 O 0.55734 0.89655 0.24999 1.00000
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