Nd9(MnRu2)2

Alexandria ALEX

Alex-ID: agm011452832 · Space group: P-3c1 (#165)

Alexandria Database API

Basic Information

Formula

Nd9(MnRu2)2

Alex-ID

agm011452832

Elements

Sites

Space group

P-3c1 (#165)

Crystal system

trigonal

Volume

842.41

Å³

Cell a

7.0059

Cell b

7.0059

Cell c

19.8182

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd9(MnRu2)2

18.00 · 60.0%

4.00 · 13.3%

8.00 · 26.7%

Energy & Stability

Energy above hull

0.2617

eV/atom

Formation energy

0.0734

eV/atom

Corrected total energy

-194.5848

Raw total energy

-194.5848

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0189

DOS at Fermi level

27.6860

Total magnetisation

12.9009

μB

Additional Information

Prototype ID

A2B4C9_0_spg9

Decomposition

Nd7Ru3 Mn NdRu2

Computed at

2024-05-29 22:24:20.733441

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: agm011452832).

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 agm011452832
data_agm011452832
_cell_length_a     7.00588
_cell_length_b     7.00588
_cell_length_c     19.81822
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       842.40574
_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
  Nd1 Nd 0.00000 0.39498 0.75000 1.00000
  Nd2 Nd 0.39498 0.00000 0.75000 1.00000
  Nd3 Nd 0.60502 0.60502 0.75000 1.00000
  Nd4 Nd 0.00000 0.60502 0.25000 1.00000
  Nd5 Nd 0.60502 0.00000 0.25000 1.00000
  Nd6 Nd 0.39498 0.39498 0.25000 1.00000
  Nd7 Nd 0.66302 0.68050 0.41984 1.00000
  Nd8 Nd 0.01748 0.33698 0.41984 1.00000
  Nd9 Nd 0.31950 0.98252 0.41984 1.00000
  Nd10 Nd 0.68050 0.66302 0.08016 1.00000
  Nd11 Nd 0.33698 0.01748 0.08016 1.00000
  Nd12 Nd 0.98252 0.31950 0.08016 1.00000
  Nd13 Nd 0.33698 0.31950 0.58016 1.00000
  Nd14 Nd 0.98252 0.66302 0.58016 1.00000
  Nd15 Nd 0.68050 0.01748 0.58016 1.00000
  Nd16 Nd 0.31950 0.33698 0.91984 1.00000
  Nd17 Nd 0.66302 0.98252 0.91984 1.00000
  Nd18 Nd 0.01748 0.68050 0.91984 1.00000
  Mn1 Mn 0.00000 0.00000 0.31114 1.00000
  Mn2 Mn 0.00000 0.00000 0.18886 1.00000
  Mn3 Mn 0.00000 0.00000 0.68886 1.00000
  Mn4 Mn 0.00000 0.00000 0.81114 1.00000
  Ru1 Ru 0.33333 0.66667 0.00647 1.00000
  Ru2 Ru 0.33333 0.66667 0.50647 1.00000
  Ru3 Ru 0.66667 0.33333 0.99353 1.00000
  Ru4 Ru 0.33333 0.66667 0.15777 1.00000
  Ru5 Ru 0.66667 0.33333 0.49353 1.00000
  Ru6 Ru 0.66667 0.33333 0.34223 1.00000
  Ru7 Ru 0.33333 0.66667 0.65777 1.00000
  Ru8 Ru 0.66667 0.33333 0.84223 1.00000

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