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MnNb2Tc

Alexandria ALEX

Alex-ID: agm005662183 · Space group: Imma (#74)

Basic Information

Formula
MnNb2Tc
Alex-ID
agm005662183
Elements
3
Sites
8
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
123.84
ų
Cell a
3.1381
Å
Cell b
4.4412
Å
Cell c
9.2911
Å
α angle
76.16
°
β angle
99.64
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNb2Tc
Mn
2.00 · 25.0%
Nb
4.00 · 50.0%
Tc
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1065
eV/atom
Formation energy
-0.1380
eV/atom
Corrected total energy
-80.4541
eV
Raw total energy
-80.4541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
5.0263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_528_spg139

Decomposition

Nb3Tc2 Mn2Nb

Computed at

2023-07-12 07:17:35.169863

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: agm005662183).

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 agm005662183
data_agm005662183
_cell_length_a     3.13806
_cell_length_b     4.44123
_cell_length_c     9.29111
_cell_angle_alpha  76.15856
_cell_angle_beta   99.63838
_cell_angle_gamma  89.99178
_cell_volume       123.84433
_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 0.56144 0.18873 0.12290 1.00000
  Mn2 Mn 0.43856 0.81125 0.87710 1.00000
  Nb1 Nb 0.81822 0.93198 0.63645 1.00000
  Nb2 Nb 0.18178 0.06801 0.36355 1.00000
  Nb3 Nb 0.05840 0.69159 0.11680 1.00000
  Nb4 Nb 0.94160 0.30840 0.88320 1.00000
  Tc1 Tc 0.31380 0.43575 0.62849 1.00000
  Tc2 Tc 0.68620 0.56424 0.37151 1.00000
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