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Ca8InTe4

Alexandria ALEX

Alex-ID: agm098096948 · Space group: Pm (#6)

Basic Information

Formula
Ca8InTe4
Alex-ID
agm098096948
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
440.85
ų
Cell a
4.5459
Å
Cell b
12.1091
Å
Cell c
11.8784
Å
α angle
42.39
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8InTe4
Ca
8.00 · 61.5%
In
1.00 · 7.7%
Te
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1396
eV/atom
Formation energy
-0.9687
eV/atom
Corrected total energy
-43.9460
eV
Raw total energy
-43.9460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
5.0819
Total magnetisation
2.8627
μB

Additional Information

Prototype ID

AB4C8_1626_spg6

Decomposition

Ca8In3 Ca CaTe

Computed at

2025-06-02 14:21:43

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: agm098096948).

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 agm098096948
data_agm098096948
_cell_length_a     4.54585
_cell_length_b     12.10914
_cell_length_c     11.87837
_cell_angle_alpha  42.39392
_cell_angle_beta   90.00262
_cell_angle_gamma  90.00113
_cell_volume       440.84895
_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 0.88456 0.40277 0.96013 1.00000
  Ca2 Ca 0.38458 0.58082 0.27299 1.00000
  Ca3 Ca 0.38459 0.74840 0.50941 1.00000
  Ca4 Ca 0.88461 0.22148 0.62259 1.00000
  Ca5 Ca 0.88460 0.97058 0.09051 1.00000
  Ca6 Ca 0.38460 0.09996 0.45861 1.00000
  Ca7 Ca 0.38456 0.31847 0.77286 1.00000
  Ca8 Ca 0.88463 0.77348 0.91574 1.00000
  In1 In 0.38473 0.97022 0.88981 1.00000
  Te1 Te 0.38463 0.12019 0.16163 1.00000
  Te2 Te 0.88463 0.38874 0.24988 1.00000
  Te3 Te 0.88462 0.59024 0.46327 1.00000
  Te4 Te 0.88465 0.81465 0.63256 1.00000
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