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Ca5(TeH)2

Alexandria ALEX

Alex-ID: agm007240073 · Space group: Cc (#9)

Basic Information

Formula
Ca5(TeH)2
Alex-ID
agm007240073
Elements
3
Sites
18
Space group
Cc (#9)
Crystal system
monoclinic
Volume
584.36
ų
Cell a
9.8580
Å
Cell b
9.8580
Å
Cell c
8.5453
Å
α angle
78.54
°
β angle
78.54
°
γ angle
46.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5(TeH)2
Ca
10.00 · 55.6%
Te
4.00 · 22.2%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2275
eV/atom
Formation energy
-0.7253
eV/atom
Corrected total energy
-58.6007
eV
Raw total energy
-58.6007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0956
eV
DOS at Fermi level
5.2994
Total magnetisation
0.0124
μB

Additional Information

Prototype ID

A2B2C5_2086_spg9

Decomposition

CaTe Ca CaH2

Computed at

2024-06-24 12:07:19.578375

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: agm007240073).

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 agm007240073
data_agm007240073
_cell_length_a     9.85796
_cell_length_b     9.85796
_cell_length_c     8.54531
_cell_angle_alpha  78.53559
_cell_angle_beta   78.53559
_cell_angle_gamma  46.11213
_cell_volume       584.35727
_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 0.66275 0.70088 0.78897 1.00000
  Ca2 Ca 0.17561 0.23286 0.74469 1.00000
  Ca3 Ca 0.70088 0.66275 0.28897 1.00000
  Ca4 Ca 0.23286 0.17561 0.24469 1.00000
  Ca5 Ca 0.99326 0.84454 0.88671 1.00000
  Ca6 Ca 0.82926 0.27836 0.03979 1.00000
  Ca7 Ca 0.84454 0.99326 0.38671 1.00000
  Ca8 Ca 0.27836 0.82926 0.53979 1.00000
  Ca9 Ca 0.28334 0.81835 0.11704 1.00000
  Ca10 Ca 0.81835 0.28334 0.61704 1.00000
  Te1 Te 0.99464 0.52681 0.99561 1.00000
  Te2 Te 0.52681 0.99464 0.49561 1.00000
  Te3 Te 0.44655 0.54465 0.85118 1.00000
  Te4 Te 0.54465 0.44655 0.35118 1.00000
  H1 H 0.95477 0.96014 0.11781 1.00000
  H2 H 0.86907 0.38740 0.79364 1.00000
  H3 H 0.96014 0.95477 0.61781 1.00000
  H4 H 0.38740 0.86907 0.29364 1.00000
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