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Mn2TlFe2H7

Alexandria ALEX

Alex-ID: agm006490318 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn2TlFe2H7
Alex-ID
agm006490318
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
101.19
ų
Cell a
7.6518
Å
Cell b
7.6518
Å
Cell c
7.6518
Å
α angle
151.59
°
β angle
151.59
°
γ angle
40.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2TlFe2H7
Mn
2.00 · 16.7%
Tl
1.00 · 8.3%
Fe
2.00 · 16.7%
H
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1315
eV/atom
Formation energy
0.0518
eV/atom
Corrected total energy
-59.6879
eV
Raw total energy
-59.6879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2408
Total magnetisation
9.8996
μB

Additional Information

Prototype ID

AB2C2D7_258_spg12

Decomposition

TlH3 Mn4H3 MnH2 FeH

Computed at

2025-04-28 18:10:22

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: agm006490318).

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 agm006490318
data_agm006490318
_cell_length_a     7.65181
_cell_length_b     7.65181
_cell_length_c     7.65181
_cell_angle_alpha  151.59270
_cell_angle_beta   151.59270
_cell_angle_gamma  40.60840
_cell_volume       101.18890
_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 0.37448 0.37448 0.00000 1.00000
  Mn2 Mn 0.62552 0.62552 1.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.75000 0.25000 0.50000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
  H1 H 0.86602 0.36602 0.50000 1.00000
  H2 H 0.75205 0.75205 1.00000 1.00000
  H3 H 0.63398 0.13398 0.50000 1.00000
  H4 H 0.13398 0.63398 0.50000 1.00000
  H5 H 0.24795 0.24795 0.00000 1.00000
  H6 H 0.36602 0.86602 0.50000 1.00000
  H7 H 0.50000 0.50000 0.00000 1.00000
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