CsPr9Ta(N2Cl5)3

Alexandria ALEX

Alex-ID: agm010855441 · Space group: P6_3/m (#176)

Alexandria Database API

Basic Information

Formula

CsPr9Ta(N2Cl5)3

Alex-ID

agm010855441

Elements

Sites

Space group

P6_3/m (#176)

Crystal system

hexagonal

Volume

1,657.46

Å³

Cell a

11.9168

Cell b

13.4708

Cell c

11.9163

α angle

90.00

β angle

119.95

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsPr9Ta(N2Cl5)3

2.00 · 3.1%

18.00 · 28.1%

2.00 · 3.1%

12.00 · 18.8%

30.00 · 46.9%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.3637

eV/atom

Corrected total energy

-395.8521

Raw total energy

-395.8521

Electronic Structure

Indirect band gap

2.4571

Direct band gap

2.4571

DOS at Fermi level

0.0000

Total magnetisation

-0.2444

μB

Additional Information

Prototype ID

ABC6D9E15_0_spg176

Decomposition

CsPr9Ta(N2Cl5)3

Computed at

2024-12-28 13:52:01

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: agm010855441).

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 agm010855441
data_agm010855441
_cell_length_a     11.91680
_cell_length_b     13.47082
_cell_length_c     11.91630
_cell_angle_alpha  90.00000
_cell_angle_beta   119.95005
_cell_angle_gamma  90.00000
_cell_volume       1657.46402
_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
  Cs1 Cs 0.50009 0.25000 0.49988 1.00000
  Cs2 Cs 0.49991 0.75000 0.50012 1.00000
  Pr1 Pr 0.93633 0.25000 0.51145 1.00000
  Pr2 Pr 0.95256 0.06188 0.77456 1.00000
  Pr3 Pr 0.77415 0.56190 0.32196 1.00000
  Pr4 Pr 0.22585 0.43810 0.67804 1.00000
  Pr5 Pr 0.04744 0.93812 0.22544 1.00000
  Pr6 Pr 0.48889 0.25000 0.92477 1.00000
  Pr7 Pr 0.67788 0.93803 0.95229 1.00000
  Pr8 Pr 0.67788 0.56197 0.95229 1.00000
  Pr9 Pr 0.22585 0.06190 0.67804 1.00000
  Pr10 Pr 0.04744 0.56188 0.22544 1.00000
  Pr11 Pr 0.32212 0.43803 0.04771 1.00000
  Pr12 Pr 0.77415 0.93810 0.32196 1.00000
  Pr13 Pr 0.07510 0.25000 0.06396 1.00000
  Pr14 Pr 0.92490 0.75000 0.93604 1.00000
  Pr15 Pr 0.32212 0.06197 0.04771 1.00000
  Pr16 Pr 0.06367 0.75000 0.48855 1.00000
  Pr17 Pr 0.51111 0.75000 0.07523 1.00000
  Pr18 Pr 0.95256 0.43812 0.77456 1.00000
  Ta1 Ta 0.16683 0.25000 0.83338 1.00000
  Ta2 Ta 0.83317 0.75000 0.16662 1.00000
  N1 N 0.68239 0.85293 0.12523 1.00000
  N2 N 0.68239 0.64707 0.12523 1.00000
  N3 N 0.87464 0.85294 0.05722 1.00000
  N4 N 0.05756 0.35297 0.68266 1.00000
  N5 N 0.12536 0.35294 0.94278 1.00000
  N6 N 0.12536 0.14706 0.94278 1.00000
  N7 N 0.94244 0.85297 0.31734 1.00000
  N8 N 0.31761 0.35293 0.87477 1.00000
  N9 N 0.05756 0.14703 0.68266 1.00000
  N10 N 0.94244 0.64703 0.31734 1.00000
  N11 N 0.31761 0.14707 0.87477 1.00000
  N12 N 0.87464 0.64706 0.05722 1.00000
  Cl1 Cl 0.97598 0.09022 0.36208 1.00000
  Cl2 Cl 0.77231 0.75000 0.44416 1.00000
  Cl3 Cl 0.02402 0.59022 0.63792 1.00000
  Cl4 Cl 0.75591 0.59857 0.74367 1.00000
  Cl5 Cl 0.55611 0.75000 0.82825 1.00000
  Cl6 Cl 0.74393 0.09841 0.48824 1.00000
  Cl7 Cl 0.25607 0.90159 0.51176 1.00000
  Cl8 Cl 0.36280 0.59010 0.88624 1.00000
  Cl9 Cl 0.82845 0.25000 0.77201 1.00000
  Cl10 Cl 0.44389 0.25000 0.17175 1.00000
  Cl11 Cl 0.02402 0.90978 0.63792 1.00000
  Cl12 Cl 0.25607 0.59841 0.51176 1.00000
  Cl13 Cl 0.63720 0.09010 0.11376 1.00000
  Cl14 Cl 0.17155 0.75000 0.22799 1.00000
  Cl15 Cl 0.97598 0.40978 0.36208 1.00000
  Cl16 Cl 0.22769 0.25000 0.55584 1.00000
  Cl17 Cl 0.24409 0.09857 0.25633 1.00000
  Cl18 Cl 0.74393 0.40159 0.48824 1.00000
  Cl19 Cl 0.48783 0.59850 0.24444 1.00000
  Cl20 Cl 0.11408 0.59012 0.97690 1.00000
  Cl21 Cl 0.36280 0.90990 0.88624 1.00000
  Cl22 Cl 0.51217 0.09850 0.75556 1.00000
  Cl23 Cl 0.24409 0.40143 0.25633 1.00000
  Cl24 Cl 0.63720 0.40990 0.11376 1.00000
  Cl25 Cl 0.88592 0.09012 0.02310 1.00000
  Cl26 Cl 0.75591 0.90143 0.74367 1.00000
  Cl27 Cl 0.48783 0.90150 0.24444 1.00000
  Cl28 Cl 0.88592 0.40988 0.02310 1.00000
  Cl29 Cl 0.51217 0.40150 0.75556 1.00000
  Cl30 Cl 0.11408 0.90988 0.97690 1.00000

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