Ba2Nd19(RuCl12)3

Alexandria ALEX

Alex-ID: agm009309583 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ba2Nd19(RuCl12)3

Alex-ID

agm009309583

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

2,050.23

Å³

Cell a

9.2482

Cell b

9.2822

Cell c

24.8651

α angle

91.17

β angle

91.76

γ angle

105.97

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba2Nd19(RuCl12)3

2.00 · 3.3%

19.00 · 31.7%

3.00 · 5.0%

36.00 · 60.0%

Energy & Stability

Energy above hull

0.0042

eV/atom

Formation energy

-2.2847

eV/atom

Corrected total energy

-304.5663

Raw total energy

-304.5663

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0071

DOS at Fermi level

26.3956

Total magnetisation

5.0027

μB

Additional Information

Prototype ID

A2B3C19D36_0_spg2

Decomposition

Nd2Cl5 Nd10Ru2Cl15 Nd2Cl3 BaCl2

Computed at

2025-02-16 21:29:13.139066

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: agm009309583).

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 agm009309583
data_agm009309583
_cell_length_a     9.24818
_cell_length_b     9.28215
_cell_length_c     24.86508
_cell_angle_alpha  91.16728
_cell_angle_beta   91.75919
_cell_angle_gamma  105.96968
_cell_volume       2050.22797
_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
  Ba1 Ba 0.15404 0.15149 0.83411 1.00000
  Ba2 Ba 0.84641 0.84811 0.16589 1.00000
  Nd1 Nd 0.59069 0.49025 0.89571 1.00000
  Nd2 Nd 0.27811 0.18033 0.23336 1.00000
  Nd3 Nd 0.91577 0.82048 0.56046 1.00000
  Nd4 Nd 0.39257 0.18716 0.99899 1.00000
  Nd5 Nd 0.07601 0.87071 0.33211 1.00000
  Nd6 Nd 0.70955 0.50498 0.66125 1.00000
  Nd7 Nd 0.22341 0.52358 0.96410 1.00000
  Nd8 Nd 0.90803 0.20730 0.30022 1.00000
  Nd9 Nd 0.54064 0.84599 0.62729 1.00000
  Nd10 Nd 0.72184 0.81977 0.76666 1.00000
  Nd11 Nd 0.40955 0.50962 0.10427 1.00000
  Nd12 Nd 0.08398 0.17971 0.43954 1.00000
  Nd13 Nd 0.92390 0.12940 0.66794 1.00000
  Nd14 Nd 0.60765 0.81269 0.00101 1.00000
  Nd15 Nd 0.29027 0.49519 0.33873 1.00000
  Nd16 Nd 0.09185 0.79270 0.69973 1.00000
  Nd17 Nd 0.77683 0.47625 0.03586 1.00000
  Nd18 Nd 0.45918 0.15423 0.37275 1.00000
  Nd19 Nd 0.49986 0.50007 0.50002 1.00000
  Ru1 Ru 0.81489 0.81655 0.66289 1.00000
  Ru2 Ru 0.50011 0.49992 0.99999 1.00000
  Ru3 Ru 0.18495 0.18360 0.33711 1.00000
  Cl1 Cl 0.29378 0.49394 0.85391 1.00000
  Cl2 Cl 0.98247 0.18761 0.19029 1.00000
  Cl3 Cl 0.60955 0.80805 0.51356 1.00000
  Cl4 Cl 0.46762 0.17197 0.88624 1.00000
  Cl5 Cl 0.15536 0.86086 0.22040 1.00000
  Cl6 Cl 0.77782 0.49619 0.54278 1.00000
  Cl7 Cl 0.10592 0.19698 0.95526 1.00000
  Cl8 Cl 0.79032 0.88138 0.28721 1.00000
  Cl9 Cl 0.42418 0.51059 0.60645 1.00000
  Cl10 Cl 0.01746 0.81211 0.80968 1.00000
  Cl11 Cl 0.70642 0.50572 0.14605 1.00000
  Cl12 Cl 0.39020 0.19208 0.48646 1.00000
  Cl13 Cl 0.84500 0.13916 0.77970 1.00000
  Cl14 Cl 0.53283 0.82785 0.11378 1.00000
  Cl15 Cl 0.22193 0.50394 0.45722 1.00000
  Cl16 Cl 0.20968 0.11857 0.71273 1.00000
  Cl17 Cl 0.89431 0.80284 0.04471 1.00000
  Cl18 Cl 0.57558 0.48952 0.39359 1.00000
  Cl19 Cl 0.68032 0.80974 0.88978 1.00000
  Cl20 Cl 0.36843 0.50050 0.22871 1.00000
  Cl21 Cl 0.00992 0.13962 0.55807 1.00000
  Cl22 Cl 0.99752 0.46953 0.68809 1.00000
  Cl23 Cl 0.68198 0.15327 0.02723 1.00000
  Cl24 Cl 0.36278 0.83405 0.36538 1.00000
  Cl25 Cl 0.42254 0.82067 0.73137 1.00000
  Cl26 Cl 0.11046 0.51156 0.06972 1.00000
  Cl27 Cl 0.79062 0.19085 0.40587 1.00000
  Cl28 Cl 0.63141 0.49958 0.77126 1.00000
  Cl29 Cl 0.31978 0.19016 0.11021 1.00000
  Cl30 Cl 0.98981 0.86058 0.44194 1.00000
  Cl31 Cl 0.31822 0.84658 0.97277 1.00000
  Cl32 Cl 0.00227 0.53054 0.31192 1.00000
  Cl33 Cl 0.63709 0.16613 0.63473 1.00000
  Cl34 Cl 0.88982 0.48844 0.93024 1.00000
  Cl35 Cl 0.57735 0.17947 0.26868 1.00000
  Cl36 Cl 0.20918 0.80929 0.59408 1.00000

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