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Ca3Tb(NdTe3)2

Alexandria ALEX

Alex-ID: agm004615334 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Tb(NdTe3)2
Alex-ID
agm004615334
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.98
ų
Cell a
7.6915
Å
Cell b
7.6915
Å
Cell c
7.8628
Å
α angle
99.41
°
β angle
99.41
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Tb(NdTe3)2
Ca
3.00 · 25.0%
Tb
1.00 · 8.3%
Nd
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0314
eV/atom
Formation energy
-1.4967
eV/atom
Corrected total energy
-56.9940
eV
Raw total energy
-56.9940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1781
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

TbNdTe2 CaTe NdTe

Computed at

2022-06-26 15:46:20.051126

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: agm004615334).

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 agm004615334
data_agm004615334
_cell_length_a     7.69152
_cell_length_b     7.69152
_cell_length_c     7.86278
_cell_angle_alpha  99.41236
_cell_angle_beta   99.41236
_cell_angle_gamma  119.93464
_cell_volume       380.97752
_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 0.16941 0.83059 0.50000 1.00000
  Ca2 Ca 0.83059 0.16941 0.50000 1.00000
  Ca3 Ca 0.50000 0.50000 0.50000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.33450 0.66550 0.00000 1.00000
  Nd2 Nd 0.66550 0.33450 0.00000 1.00000
  Te1 Te 0.91659 0.58948 0.74855 1.00000
  Te2 Te 0.75826 0.75826 0.25357 1.00000
  Te3 Te 0.08341 0.41052 0.25145 1.00000
  Te4 Te 0.58948 0.91659 0.74855 1.00000
  Te5 Te 0.24174 0.24174 0.74643 1.00000
  Te6 Te 0.41052 0.08341 0.25145 1.00000
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