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Te4MoH4OsN

Alexandria ALEX

Alex-ID: agm006332805 · Space group: P1 (#1)

Basic Information

Formula
Te4MoH4OsN
Alex-ID
agm006332805
Elements
5
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
224.69
ų
Cell a
4.1888
Å
Cell b
6.4214
Å
Cell c
8.8690
Å
α angle
90.07
°
β angle
104.27
°
γ angle
103.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te4MoH4OsN
Te
4.00 · 36.4%
Mo
1.00 · 9.1%
H
4.00 · 36.4%
Os
1.00 · 9.1%
N
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1661
eV/atom
Formation energy
-0.1417
eV/atom
Corrected total energy
-57.0981
eV
Raw total energy
-57.0981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4E4_15_spg1

Decomposition

H9N Te2Os Te2Mo H3N

Computed at

2024-02-24 13:32:10

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: agm006332805).

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 agm006332805
data_agm006332805
_cell_length_a     4.18885
_cell_length_b     6.42136
_cell_length_c     8.86899
_cell_angle_alpha  90.07149
_cell_angle_beta   104.26621
_cell_angle_gamma  103.18482
_cell_volume       224.68964
_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
  Te1 Te 0.88610 0.07695 0.64624 1.00000
  Te2 Te 0.16796 0.83050 0.31383 1.00000
  Te3 Te 0.72687 0.57222 0.78075 1.00000
  Te4 Te 0.28775 0.34518 0.30336 1.00000
  Mo1 Mo 0.13121 0.46760 0.56124 1.00000
  H1 H 0.38777 0.92915 0.06114 1.00000
  H2 H 0.63021 0.89923 0.93720 1.00000
  H3 H 0.69559 0.13827 0.03677 1.00000
  H4 H 0.34077 0.04869 0.88612 1.00000
  Os1 Os 0.73098 0.68698 0.49172 1.00000
  N1 N 0.51479 0.00503 0.98165 1.00000
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