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CuTe4MoH4N

Alexandria ALEX

Alex-ID: agm006333311 · Space group: P1 (#1)

Basic Information

Formula
CuTe4MoH4N
Alex-ID
agm006333311
Elements
5
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
267.70
ų
Cell a
7.7086
Å
Cell b
5.8508
Å
Cell c
8.0588
Å
α angle
82.20
°
β angle
60.24
°
γ angle
59.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuTe4MoH4N
Cu
1.00 · 9.1%
Te
4.00 · 36.4%
Mo
1.00 · 9.1%
H
4.00 · 36.4%
N
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
-0.2363
eV/atom
Corrected total energy
-51.0683
eV
Raw total energy
-51.0683
eV

Electronic Structure

Indirect band gap
0.4253
eV
Direct band gap
0.6600
eV
DOS at Fermi level
0.0274
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4E4_16_spg1

Decomposition

TeH4N CuTe Te2Mo

Computed at

2024-02-26 12:31:52

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: agm006333311).

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 agm006333311
data_agm006333311
_cell_length_a     7.70857
_cell_length_b     5.85079
_cell_length_c     8.05878
_cell_angle_alpha  82.20351
_cell_angle_beta   60.24008
_cell_angle_gamma  59.23757
_cell_volume       267.70259
_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
  Cu1 Cu 0.58352 0.30601 0.53208 1.00000
  Te1 Te 0.52602 0.04097 0.82062 1.00000
  Te2 Te 0.59720 0.08685 0.26124 1.00000
  Te3 Te 0.95105 0.33598 0.41319 1.00000
  Te4 Te 0.21551 0.78616 0.64931 1.00000
  Mo1 Mo 0.58210 0.80235 0.53672 1.00000
  H1 H 0.08953 0.31064 0.89861 1.00000
  H2 H 0.83513 0.31459 0.03510 1.00000
  H3 H 0.86953 0.49164 0.84725 1.00000
  H4 H 0.84166 0.59624 0.04935 1.00000
  N1 N 0.90870 0.42857 0.95670 1.00000
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