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SrTc3P2

Alexandria ALEX

Alex-ID: agm005809237 · Space group: C2/m (#12)

Basic Information

Formula
SrTc3P2
Alex-ID
agm005809237
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.49
ų
Cell a
4.1153
Å
Cell b
7.7135
Å
Cell c
7.8426
Å
α angle
115.59
°
β angle
90.00
°
γ angle
105.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTc3P2
Sr
2.00 · 16.7%
Tc
6.00 · 50.0%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0806
eV/atom
Formation energy
-0.5418
eV/atom
Corrected total energy
-93.7161
eV
Raw total energy
-93.7161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1303
eV
DOS at Fermi level
6.4021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6_spg12

Decomposition

Sr(Tc2P)2 Sr(TcP)2

Computed at

2023-08-24 07:51:56.036571

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: agm005809237).

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 agm005809237
data_agm005809237
_cell_length_a     4.11530
_cell_length_b     7.71351
_cell_length_c     7.84265
_cell_angle_alpha  115.58984
_cell_angle_beta   90.00000
_cell_angle_gamma  105.47151
_cell_volume       214.48623
_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 0.85699 0.71398 0.94060 1.00000
  Sr2 Sr 0.14301 0.28602 0.05940 1.00000
  Tc1 Tc 0.29722 0.59443 0.54061 1.00000
  Tc2 Tc 0.95107 0.90214 0.60394 1.00000
  Tc3 Tc 0.58796 0.17593 0.65392 1.00000
  Tc4 Tc 0.41204 0.82407 0.34608 1.00000
  Tc5 Tc 0.04893 0.09786 0.39606 1.00000
  Tc6 Tc 0.70278 0.40557 0.45939 1.00000
  P1 P 0.47349 0.94698 0.78934 1.00000
  P2 P 0.52651 0.05302 0.21066 1.00000
  P3 P 0.81600 0.63200 0.29698 1.00000
  P4 P 0.18400 0.36800 0.70302 1.00000
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