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Th2Mn6As7Ru6

Alexandria ALEX

Alex-ID: agm009731554 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Th2Mn6As7Ru6
Alex-ID
agm009731554
Elements
4
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
339.30
ų
Cell a
10.0559
Å
Cell b
10.0559
Å
Cell c
3.8744
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Mn6As7Ru6
Th
2.00 · 9.5%
Mn
6.00 · 28.6%
As
7.00 · 33.3%
Ru
6.00 · 28.6%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
-0.4244
eV/atom
Corrected total energy
-166.9758
eV
Raw total energy
-166.9758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6103
Total magnetisation
19.5244
μB

Additional Information

Prototype ID

A2B6C6D7_0_spg174

Decomposition

Th(As2Ru3)2 MnAs Th4As6Ru7 Mn

Computed at

2024-11-15 08:08:59.005240

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: agm009731554).

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 agm009731554
data_agm009731554
_cell_length_a     10.05594
_cell_length_b     10.05594
_cell_length_c     3.87444
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       339.30081
_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 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.33333 0.66667 0.50000 1.00000
  Mn1 Mn 0.45308 0.21088 0.00000 1.00000
  Mn2 Mn 0.78912 0.24220 0.00000 1.00000
  Mn3 Mn 0.75780 0.54692 0.00000 1.00000
  Mn4 Mn 0.28397 0.37615 0.00000 1.00000
  Mn5 Mn 0.62385 0.90782 0.00000 1.00000
  Mn6 Mn 0.09218 0.71603 0.00000 1.00000
  As1 As 0.66667 0.33333 0.50000 1.00000
  As2 As 0.54727 0.62553 0.00000 1.00000
  As3 As 0.37447 0.92174 0.00000 1.00000
  As4 As 0.07826 0.45273 0.00000 1.00000
  As5 As 0.26312 0.20544 0.50000 1.00000
  As6 As 0.79456 0.05768 0.50000 1.00000
  As7 As 0.94232 0.73688 0.50000 1.00000
  Ru1 Ru 0.21989 0.93978 0.50000 1.00000
  Ru2 Ru 0.06022 0.28011 0.50000 1.00000
  Ru3 Ru 0.71989 0.78011 0.50000 1.00000
  Ru4 Ru 0.50606 0.45138 0.50000 1.00000
  Ru5 Ru 0.54862 0.05469 0.50000 1.00000
  Ru6 Ru 0.94531 0.49394 0.50000 1.00000
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