ThZr2Sc(Mn3Co8)2

Alexandria ALEX

Alex-ID: agm010674161 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

ThZr2Sc(Mn3Co8)2

Alex-ID

agm010674161

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

345.77

Å³

Cell a

6.5016

Cell b

6.5016

Cell c

12.1255

α angle

90.10

β angle

90.10

γ angle

42.42

Composition

Element Composition (atomic fraction)

Composition Info

Formula

ThZr2Sc(Mn3Co8)2

1.00 · 3.8%

2.00 · 7.7%

1.00 · 3.8%

6.00 · 23.1%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0939

eV/atom

Formation energy

-0.0733

eV/atom

Corrected total energy

-201.7532

Raw total energy

-201.7532

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0005

DOS at Fermi level

31.7154

Total magnetisation

37.0831

μB

Additional Information

Prototype ID

ABC2D6E16_0_spg8

Decomposition

ThSc2Co9 Th2MnCo16 ZrMnCo4 ThCo Mn

Computed at

2024-07-13 14:49:38.424199

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: agm010674161).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010674161
data_agm010674161
_cell_length_a     6.50160
_cell_length_b     6.50160
_cell_length_c     12.12551
_cell_angle_alpha  90.10184
_cell_angle_beta   90.10184
_cell_angle_gamma  42.42367
_cell_volume       345.77326
_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
  Th1 Th 0.99546 0.99546 0.99501 1.00000
  Zr1 Zr 0.67967 0.67967 0.67554 1.00000
  Zr2 Zr 0.18158 0.18158 0.18569 1.00000
  Sc1 Sc 0.49270 0.49270 0.49371 1.00000
  Mn1 Mn 0.32844 0.32844 0.66931 1.00000
  Mn2 Mn 0.82698 0.82698 0.17883 1.00000
  Mn3 Mn 0.17566 0.17566 0.82303 1.00000
  Mn4 Mn 0.67164 0.67164 0.33228 1.00000
  Mn5 Mn 0.82725 0.82725 0.82564 1.00000
  Mn6 Mn 0.33112 0.33112 0.33194 1.00000
  Co1 Co 0.60743 0.60743 0.89281 1.00000
  Co2 Co 0.10081 0.10081 0.40327 1.00000
  Co3 Co 0.90028 0.90028 0.59976 1.00000
  Co4 Co 0.39578 0.39578 0.10928 1.00000
  Co5 Co 0.10683 0.10683 0.60494 1.00000
  Co6 Co 0.60956 0.60956 0.11188 1.00000
  Co7 Co 0.38663 0.38663 0.88484 1.00000
  Co8 Co 0.89031 0.89031 0.39173 1.00000
  Co9 Co 0.74726 0.24362 0.74750 1.00000
  Co10 Co 0.25048 0.74251 0.25614 1.00000
  Co11 Co 0.24362 0.74726 0.74750 1.00000
  Co12 Co 0.74251 0.25048 0.25614 1.00000
  Co13 Co 0.49889 0.00697 0.49508 1.00000
  Co14 Co 0.99877 0.50339 0.99655 1.00000
  Co15 Co 0.00697 0.49889 0.49508 1.00000
  Co16 Co 0.50339 0.99877 0.99655 1.00000

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