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Te4MoH4IrN

Alexandria ALEX

Alex-ID: agm006332891 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Te4MoH4IrN
Alex-ID
agm006332891
Elements
5
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
235.07
ų
Cell a
6.0159
Å
Cell b
6.9026
Å
Cell c
7.0548
Å
α angle
76.47
°
β angle
63.96
°
γ angle
63.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te4MoH4IrN
Te
4.00 · 36.4%
Mo
1.00 · 9.1%
H
4.00 · 36.4%
Ir
1.00 · 9.1%
N
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1626
eV/atom
Formation energy
-0.2029
eV/atom
Corrected total energy
-55.4022
eV
Raw total energy
-55.4022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
6.7286
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4E4_0_spg1

Decomposition

Te2Mo H9N Te2Ir H3N

Computed at

2024-02-24 12:31:06

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: agm006332891).

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 agm006332891
data_agm006332891
_cell_length_a     6.01590
_cell_length_b     6.90260
_cell_length_c     7.05478
_cell_angle_alpha  76.47416
_cell_angle_beta   63.96262
_cell_angle_gamma  63.37996
_cell_volume       235.06522
_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 0.29169 0.83111 0.57562 1.00000
  Te2 Te 0.69959 0.17730 0.42044 1.00000
  Te3 Te 0.87063 0.41504 0.83208 1.00000
  Te4 Te 0.11574 0.59026 0.18071 1.00000
  Mo1 Mo 0.24252 0.50407 0.50399 1.00000
  H1 H 0.42096 0.97490 0.16046 1.00000
  H2 H 0.35676 0.08122 0.93735 1.00000
  H3 H 0.62615 0.84531 0.93128 1.00000
  H4 H 0.62210 0.08558 0.95804 1.00000
  Ir1 Ir 0.74735 0.49836 0.50340 1.00000
  N1 N 0.50628 0.99707 0.99665 1.00000
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