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MnTc

Alexandria ALEX

Alex-ID: agm005493674 · Space group: P2_13 (#198)

Basic Information

Formula
MnTc
Alex-ID
agm005493674
Elements
2
Sites
8
Space group
P2_13 (#198)
Crystal system
cubic
Volume
104.46
ų
Cell a
4.7096
Å
Cell b
4.7096
Å
Cell c
4.7096
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnTc
Mn
4.00 · 50.0%
Tc
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2484
eV/atom
Formation energy
0.1867
eV/atom
Corrected total energy
-76.6484
eV
Raw total energy
-76.6484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0329
eV
DOS at Fermi level
9.7713
Total magnetisation
0.5839
μB

Additional Information

Prototype ID

AB_9_spg198

Decomposition

Mn2Tc Tc

Computed at

2023-03-19 02:17:49.457861

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: agm005493674).

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 agm005493674
data_agm005493674
_cell_length_a     4.70955
_cell_length_b     4.70955
_cell_length_c     4.70955
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       104.45743
_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 0.39577 0.39577 0.39577 1.00000
  Mn2 Mn 0.10423 0.60423 0.89577 1.00000
  Mn3 Mn 0.60423 0.89577 0.10423 1.00000
  Mn4 Mn 0.89577 0.10423 0.60423 1.00000
  Tc1 Tc 0.10238 0.10238 0.10238 1.00000
  Tc2 Tc 0.39762 0.89762 0.60238 1.00000
  Tc3 Tc 0.89762 0.60238 0.39762 1.00000
  Tc4 Tc 0.60238 0.39762 0.89762 1.00000
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