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MnTcP

Alexandria ALEX

Alex-ID: agm005672007 · Space group: P4/nmm (#129)

Basic Information

Formula
MnTcP
Alex-ID
agm005672007
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
74.70
ų
Cell a
3.5577
Å
Cell b
3.5714
Å
Cell c
5.8789
Å
α angle
90.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnTcP
Mn
2.00 · 33.3%
Tc
2.00 · 33.3%
P
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0765
eV/atom
Formation energy
-0.4617
eV/atom
Corrected total energy
-52.6608
eV
Raw total energy
-52.6608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
2.9450
Total magnetisation
2.1586
μB

Additional Information

Prototype ID

ABC_17_spg129

Decomposition

MnTcP

Computed at

2023-06-18 06:11:59.066853

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: agm005672007).

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 agm005672007
data_agm005672007
_cell_length_a     3.55766
_cell_length_b     3.57145
_cell_length_c     5.87890
_cell_angle_alpha  90.01442
_cell_angle_beta   90.00356
_cell_angle_gamma  89.99748
_cell_volume       74.69725
_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
  Mn1 Mn 0.75001 0.24996 0.99966 1.00000
  Mn2 Mn 0.24999 0.75004 0.00034 1.00000
  Tc1 Tc 0.25002 0.25006 0.35139 1.00000
  Tc2 Tc 0.74998 0.74994 0.64861 1.00000
  P1 P 0.75002 0.75009 0.25668 1.00000
  P2 P 0.24998 0.24991 0.74332 1.00000
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