KNd9Ta(Br5N2)3

Alexandria ALEX

Alex-ID: agm010853697 · Space group: P6_3/m (#176)

Alexandria Database API

Basic Information

Formula

KNd9Ta(Br5N2)3

Alex-ID

agm010853697

Elements

Sites

Space group

P6_3/m (#176)

Crystal system

hexagonal

Volume

1,786.88

Å³

Cell a

12.2049

Cell b

12.2049

Cell c

13.8514

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KNd9Ta(Br5N2)3

2.00 · 3.1%

18.00 · 28.1%

2.00 · 3.1%

30.00 · 46.9%

12.00 · 18.8%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.8473

eV/atom

Corrected total energy

-375.5725

Raw total energy

-375.5725

Electronic Structure

Indirect band gap

2.3778

Direct band gap

2.3778

DOS at Fermi level

0.0000

Total magnetisation

-0.0031

μB

Additional Information

Prototype ID

ABC6D9E15_0_spg176

Decomposition

KNd9Ta(Br5N2)3

Computed at

2025-02-01 03:33:38

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: agm010853697).

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 agm010853697
data_agm010853697
_cell_length_a     12.20492
_cell_length_b     12.20492
_cell_length_c     13.85143
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1786.87782
_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
  K1 K 0.00000 0.00000 0.25000 1.00000
  K2 K 0.00000 0.00000 0.75000 1.00000
  Nd1 Nd 0.97785 0.41681 0.25000 1.00000
  Nd2 Nd 0.72287 0.18159 0.06633 1.00000
  Nd3 Nd 0.18159 0.45871 0.56633 1.00000
  Nd4 Nd 0.81841 0.54129 0.43367 1.00000
  Nd5 Nd 0.27713 0.81841 0.93367 1.00000
  Nd6 Nd 0.58319 0.56105 0.25000 1.00000
  Nd7 Nd 0.54129 0.72287 0.93367 1.00000
  Nd8 Nd 0.54129 0.72287 0.56633 1.00000
  Nd9 Nd 0.81841 0.54129 0.06633 1.00000
  Nd10 Nd 0.27713 0.81841 0.56633 1.00000
  Nd11 Nd 0.45871 0.27713 0.43367 1.00000
  Nd12 Nd 0.18159 0.45871 0.93367 1.00000
  Nd13 Nd 0.43895 0.02215 0.25000 1.00000
  Nd14 Nd 0.56105 0.97785 0.75000 1.00000
  Nd15 Nd 0.45871 0.27713 0.06633 1.00000
  Nd16 Nd 0.02215 0.58319 0.75000 1.00000
  Nd17 Nd 0.41681 0.43895 0.75000 1.00000
  Nd18 Nd 0.72287 0.18159 0.43367 1.00000
  Ta1 Ta 0.66667 0.33333 0.25000 1.00000
  Ta2 Ta 0.33333 0.66667 0.75000 1.00000
  Br1 Br 0.13543 0.61310 0.09047 1.00000
  Br2 Br 0.05405 0.32025 0.75000 1.00000
  Br3 Br 0.86457 0.38690 0.59047 1.00000
  Br4 Br 0.76315 0.01445 0.59793 1.00000
  Br5 Br 0.67975 0.73380 0.75000 1.00000
  Br6 Br 0.01445 0.25131 0.09793 1.00000
  Br7 Br 0.98555 0.74869 0.90207 1.00000
  Br8 Br 0.61310 0.47766 0.59047 1.00000
  Br9 Br 0.73380 0.05405 0.25000 1.00000
  Br10 Br 0.32025 0.26620 0.25000 1.00000
  Br11 Br 0.86457 0.38690 0.90953 1.00000
  Br12 Br 0.98555 0.74869 0.59793 1.00000
  Br13 Br 0.38690 0.52234 0.09047 1.00000
  Br14 Br 0.26620 0.94595 0.75000 1.00000
  Br15 Br 0.13543 0.61310 0.40953 1.00000
  Br16 Br 0.94595 0.67975 0.25000 1.00000
  Br17 Br 0.23685 0.98555 0.09793 1.00000
  Br18 Br 0.01445 0.25131 0.40207 1.00000
  Br19 Br 0.25131 0.23685 0.59793 1.00000
  Br20 Br 0.52234 0.13543 0.59047 1.00000
  Br21 Br 0.61310 0.47766 0.90953 1.00000
  Br22 Br 0.74869 0.76315 0.09793 1.00000
  Br23 Br 0.23685 0.98555 0.40207 1.00000
  Br24 Br 0.38690 0.52234 0.40953 1.00000
  Br25 Br 0.47766 0.86457 0.09047 1.00000
  Br26 Br 0.76315 0.01445 0.90207 1.00000
  Br27 Br 0.25131 0.23685 0.90207 1.00000
  Br28 Br 0.47766 0.86457 0.40953 1.00000
  Br29 Br 0.74869 0.76315 0.40207 1.00000
  Br30 Br 0.52234 0.13543 0.90953 1.00000
  N1 N 0.37265 0.55891 0.85066 1.00000
  N2 N 0.37265 0.55891 0.64934 1.00000
  N3 N 0.44109 0.81374 0.85066 1.00000
  N4 N 0.81374 0.37265 0.35066 1.00000
  N5 N 0.55891 0.18626 0.35066 1.00000
  N6 N 0.55891 0.18626 0.14934 1.00000
  N7 N 0.18626 0.62735 0.85066 1.00000
  N8 N 0.62735 0.44109 0.35066 1.00000
  N9 N 0.81374 0.37265 0.14934 1.00000
  N10 N 0.18626 0.62735 0.64934 1.00000
  N11 N 0.62735 0.44109 0.14934 1.00000
  N12 N 0.44109 0.81374 0.64934 1.00000

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