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CePr2TcN5

Alexandria ALEX

Alex-ID: agm005177205 · Space group: I4/mcm (#140)

Basic Information

Formula
CePr2TcN5
Alex-ID
agm005177205
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
269.10
ų
Cell a
6.8291
Å
Cell b
6.8291
Å
Cell c
7.5242
Å
α angle
116.99
°
β angle
116.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr2TcN5
Ce
2.00 · 11.1%
Pr
4.00 · 22.2%
Tc
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0870
eV/atom
Formation energy
-1.1229
eV/atom
Corrected total energy
-151.4722
eV
Raw total energy
-151.4722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
11.1751
Total magnetisation
2.1152
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

Pr3TcN5 Ce3TcN6 PrTcN2 PrN

Computed at

2023-01-16 23:05:20.811136

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: agm005177205).

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 agm005177205
data_agm005177205
_cell_length_a     6.82911
_cell_length_b     6.82911
_cell_length_c     7.52422
_cell_angle_alpha  116.98830
_cell_angle_beta   116.98830
_cell_angle_gamma  90.00000
_cell_volume       269.10404
_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 0.25000 0.25000 0.50000 1.00000
  Ce2 Ce 0.75000 0.75000 0.50000 1.00000
  Pr1 Pr 0.17242 0.32758 0.00000 1.00000
  Pr2 Pr 0.67242 0.17242 1.00000 1.00000
  Pr3 Pr 0.32758 0.82758 0.00000 1.00000
  Pr4 Pr 0.82758 0.67242 0.00000 1.00000
  Tc1 Tc 0.25000 0.75000 0.50000 1.00000
  Tc2 Tc 0.75000 0.25000 0.50000 1.00000
  N1 N 0.00069 0.50069 0.30030 1.00000
  N2 N 0.70039 0.20039 0.69970 1.00000
  N3 N 0.99931 0.49931 0.69970 1.00000
  N4 N 0.20039 0.99931 0.69970 1.00000
  N5 N 0.49931 0.70039 0.69970 1.00000
  N6 N 0.79961 0.00069 0.30030 1.00000
  N7 N 0.50069 0.29961 0.30030 1.00000
  N8 N 0.29961 0.79961 0.30030 1.00000
  N9 N 0.50000 0.50000 0.00000 1.00000
  N10 N 0.00000 0.00000 0.00000 1.00000
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