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TaMn(CoH4)2

Alexandria ALEX

Alex-ID: agm007237695 · Space group: C2/m (#12)

Basic Information

Formula
TaMn(CoH4)2
Alex-ID
agm007237695
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
79.33
ų
Cell a
3.0083
Å
Cell b
4.8536
Å
Cell c
5.8478
Å
α angle
78.50
°
β angle
89.95
°
γ angle
108.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaMn(CoH4)2
Ta
1.00 · 8.3%
Mn
1.00 · 8.3%
Co
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0896
eV/atom
Formation energy
-0.0449
eV/atom
Corrected total energy
-61.7264
eV
Raw total energy
-61.7264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
4.8326
Total magnetisation
3.9821
μB

Additional Information

Prototype ID

ABC2D8_30_spg2

Decomposition

TaMnH6 MnCo3H4 TaCo3H H2

Computed at

2025-05-28 03:53:54

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: agm007237695).

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 agm007237695
data_agm007237695
_cell_length_a     3.00826
_cell_length_b     4.85362
_cell_length_c     5.84778
_cell_angle_alpha  78.49504
_cell_angle_beta   89.95101
_cell_angle_gamma  108.12603
_cell_volume       79.33383
_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 0.00001 0.00000 0.49999 1.00000
  Mn1 Mn 0.99998 0.99999 0.99999 1.00000
  Co1 Co 0.69182 0.38573 0.18033 1.00000
  Co2 Co 0.30816 0.61427 0.81968 1.00000
  H1 H 0.73395 0.46655 0.88410 1.00000
  H2 H 0.48536 0.96979 0.78162 1.00000
  H3 H 0.14254 0.28218 0.72547 1.00000
  H4 H 0.26602 0.53345 0.11590 1.00000
  H5 H 0.51465 0.03019 0.21837 1.00000
  H6 H 0.85749 0.71782 0.27455 1.00000
  H7 H 0.64881 0.29778 0.46749 1.00000
  H8 H 0.35122 0.70224 0.53250 1.00000
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