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Sr2CrTcN5

Alexandria ALEX

Alex-ID: agm005164052 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Sr2CrTcN5
Alex-ID
agm005164052
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
252.07
ų
Cell a
3.2689
Å
Cell b
7.5837
Å
Cell c
10.4128
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2CrTcN5
Sr
4.00 · 22.2%
Cr
2.00 · 11.1%
Tc
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1027
eV/atom
Formation energy
-0.6981
eV/atom
Corrected total energy
-138.8265
eV
Raw total energy
-138.8265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4020
eV
DOS at Fermi level
3.8273
Total magnetisation
-0.0252
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

Sr2CrN3 SrCrN2 Tc2N SrN6

Computed at

2023-01-16 17:53:56.949136

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: agm005164052).

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 agm005164052
data_agm005164052
_cell_length_a     3.26887
_cell_length_b     7.58371
_cell_length_c     10.41285
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.44598
_cell_volume       252.06956
_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
  Sr1 Sr 0.86790 0.73580 0.80529 1.00000
  Sr2 Sr 0.12207 0.24414 0.68754 1.00000
  Sr3 Sr 0.13210 0.26420 0.30529 1.00000
  Sr4 Sr 0.87793 0.75586 0.18754 1.00000
  Cr1 Cr 0.56100 0.12200 0.94465 1.00000
  Cr2 Cr 0.43900 0.87800 0.44465 1.00000
  Tc1 Tc 0.78464 0.56928 0.52257 1.00000
  Tc2 Tc 0.21536 0.43072 0.02257 1.00000
  N1 N 0.33332 0.66663 0.00199 1.00000
  N2 N 0.67652 0.35305 0.89026 1.00000
  N3 N 0.50483 0.00966 0.80725 1.00000
  N4 N 0.29730 0.59459 0.64031 1.00000
  N5 N 0.95338 0.90675 0.52412 1.00000
  N6 N 0.66668 0.33337 0.50199 1.00000
  N7 N 0.32348 0.64695 0.39026 1.00000
  N8 N 0.49517 0.99034 0.30725 1.00000
  N9 N 0.70270 0.40541 0.14031 1.00000
  N10 N 0.04662 0.09325 0.02412 1.00000
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