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Ta4MnCl

Alexandria ALEX

Alex-ID: agm005441402 · Space group: F-43m (#216)

Basic Information

Formula
Ta4MnCl
Alex-ID
agm005441402
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
119.29
ų
Cell a
5.5256
Å
Cell b
5.5256
Å
Cell c
5.5256
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4MnCl
Ta
4.00 · 66.7%
Mn
1.00 · 16.7%
Cl
1.00 · 16.7%

Energy & Stability

Energy above hull
1.2781
eV/atom
Formation energy
0.7976
eV/atom
Corrected total energy
-53.0486
eV
Raw total energy
-53.0486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9276
Total magnetisation
3.8566
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Ta2Cl5 Ta3Mn2 Ta

Computed at

2023-03-20 13:41:20.217063

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: agm005441402).

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 agm005441402
data_agm005441402
_cell_length_a     5.52558
_cell_length_b     5.52558
_cell_length_c     5.52558
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       119.29390
_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
  Ta1 Ta 0.88172 0.37276 0.37276 1.00000
  Ta2 Ta 0.37276 0.37276 0.88172 1.00000
  Ta3 Ta 0.37276 0.88172 0.37276 1.00000
  Ta4 Ta 0.37276 0.37276 0.37276 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.75000 0.75000 0.75000 1.00000
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