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Mn4TcH10

Alexandria ALEX

Alex-ID: agm006509657 · Space group: I4/m (#87)

Basic Information

Formula
Mn4TcH10
Alex-ID
agm006509657
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
94.85
ų
Cell a
5.1824
Å
Cell b
5.1824
Å
Cell c
5.1824
Å
α angle
99.64
°
β angle
99.64
°
γ angle
131.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4TcH10
Mn
4.00 · 26.7%
Tc
1.00 · 6.7%
H
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-0.0558
eV/atom
Corrected total energy
-80.2791
eV
Raw total energy
-80.2791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
5.0906
Total magnetisation
12.4063
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

H2 Tc4H3 MnH2

Computed at

2024-02-26 10:33:57

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: agm006509657).

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 agm006509657
data_agm006509657
_cell_length_a     5.18244
_cell_length_b     5.18244
_cell_length_c     5.18244
_cell_angle_alpha  99.64174
_cell_angle_beta   99.64174
_cell_angle_gamma  131.68431
_cell_volume       94.84525
_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 0.40192 0.80085 0.20277 1.00000
  Mn2 Mn 0.80085 0.59808 0.39893 1.00000
  Mn3 Mn 0.19915 0.40192 0.60107 1.00000
  Mn4 Mn 0.59808 0.19915 0.79723 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  H1 H 0.25000 0.75000 0.50000 1.00000
  H2 H 0.64799 0.54671 0.69599 1.00000
  H3 H 0.04799 0.35201 0.89871 1.00000
  H4 H 0.45329 0.14928 0.10129 1.00000
  H5 H 0.85072 0.95201 0.30401 1.00000
  H6 H 0.35201 0.45329 0.30401 1.00000
  H7 H 0.75000 0.25000 0.50000 1.00000
  H8 H 0.14928 0.04799 0.69599 1.00000
  H9 H 0.54671 0.85072 0.89871 1.00000
  H10 H 0.95201 0.64799 0.10129 1.00000
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