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Mn(TcAs4)2

Alexandria ALEX

Alex-ID: agm006008024 · Space group: C2/m (#12)

Basic Information

Formula
Mn(TcAs4)2
Alex-ID
agm006008024
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
212.72
ų
Cell a
3.1486
Å
Cell b
7.5168
Å
Cell c
9.1450
Å
α angle
93.82
°
β angle
99.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(TcAs4)2
Mn
1.00 · 9.1%
Tc
2.00 · 18.2%
As
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1309
eV/atom
Formation energy
-0.0531
eV/atom
Corrected total energy
-67.6821
eV
Raw total energy
-67.6821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
4.9730
Total magnetisation
2.0257
μB

Additional Information

Prototype ID

AB2C8_1261_spg12

Decomposition

MnAs2 Tc2As3 As

Computed at

2023-09-27 07:59:42

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: agm006008024).

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 agm006008024
data_agm006008024
_cell_length_a     3.14864
_cell_length_b     7.51676
_cell_length_c     9.14504
_cell_angle_alpha  93.82019
_cell_angle_beta   99.91286
_cell_angle_gamma  90.00001
_cell_volume       212.72171
_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 0.50000 0.00000 0.00000 1.00000
  Tc1 Tc 0.20506 0.75381 0.41011 1.00000
  Tc2 Tc 0.79494 0.24619 0.58989 1.00000
  As1 As 0.59876 0.79619 0.19753 1.00000
  As2 As 0.31671 0.52176 0.63342 1.00000
  As3 As 0.19474 0.09474 0.38948 1.00000
  As4 As 0.06532 0.20875 0.13063 1.00000
  As5 As 0.80526 0.90526 0.61052 1.00000
  As6 As 0.68329 0.47824 0.36658 1.00000
  As7 As 0.40124 0.20381 0.80247 1.00000
  As8 As 0.93468 0.79125 0.86937 1.00000
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