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Ce2TcMoN5

Alexandria ALEX

Alex-ID: agm005163330 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ce2TcMoN5
Alex-ID
agm005163330
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
221.07
ų
Cell a
3.2578
Å
Cell b
6.7443
Å
Cell c
10.3684
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2TcMoN5
Ce
4.00 · 22.2%
Tc
2.00 · 11.1%
Mo
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0429
eV/atom
Formation energy
-1.0922
eV/atom
Corrected total energy
-165.3146
eV
Raw total energy
-165.3146
eV

Electronic Structure

Indirect band gap
0.0781
eV
Direct band gap
0.2361
eV
DOS at Fermi level
2.5306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

MoN2 Tc3N Ce3MoN6

Computed at

2023-01-16 20:28:13.543763

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: agm005163330).

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 agm005163330
data_agm005163330
_cell_length_a     3.25781
_cell_length_b     6.74434
_cell_length_c     10.36844
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.97639
_cell_volume       221.06917
_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
  Ce1 Ce 0.85727 0.71454 0.80573 1.00000
  Ce2 Ce 0.11039 0.22078 0.67893 1.00000
  Ce3 Ce 0.14273 0.28546 0.30573 1.00000
  Ce4 Ce 0.88961 0.77922 0.17893 1.00000
  Tc1 Tc 0.54076 0.08152 0.95761 1.00000
  Tc2 Tc 0.45924 0.91848 0.45761 1.00000
  Mo1 Mo 0.80313 0.60625 0.50764 1.00000
  Mo2 Mo 0.19687 0.39375 0.00764 1.00000
  N1 N 0.36596 0.73192 0.99695 1.00000
  N2 N 0.68499 0.36997 0.87078 1.00000
  N3 N 0.49178 0.98355 0.78076 1.00000
  N4 N 0.28216 0.56432 0.65053 1.00000
  N5 N 0.94863 0.89726 0.57503 1.00000
  N6 N 0.63404 0.26808 0.49695 1.00000
  N7 N 0.31501 0.63003 0.37078 1.00000
  N8 N 0.50822 0.01645 0.28076 1.00000
  N9 N 0.71784 0.43568 0.15053 1.00000
  N10 N 0.05137 0.10274 0.07503 1.00000
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