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PrNpTi2(Zn3Cr8)2

Alexandria ALEX

Alex-ID: agm010634033 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
PrNpTi2(Zn3Cr8)2
Alex-ID
agm010634033
Elements
5
Sites
26
Space group
Cm (#8)
Crystal system
monoclinic
Volume
371.11
ų
Cell a
6.6680
Å
Cell b
6.6680
Å
Cell c
12.4218
Å
α angle
88.70
°
β angle
88.70
°
γ angle
42.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNpTi2(Zn3Cr8)2
Pr
1.00 · 3.8%
Np
1.00 · 3.8%
Ti
2.00 · 7.7%
Zn
6.00 · 23.1%
Cr
16.00 · 61.5%

Energy & Stability

Energy above hull
0.3511
eV/atom
Formation energy
0.2481
eV/atom
Corrected total energy
-188.7074
eV
Raw total energy
-188.7074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
29.4197
Total magnetisation
1.9624
μB

Additional Information

Prototype ID

ABC2D6E16_0_spg8

Decomposition

Pr3Zn22 PrZn4 Cr Np TiCr2

Computed at

2024-07-20 08:00:08.400154

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: agm010634033).

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 agm010634033
data_agm010634033
_cell_length_a     6.66800
_cell_length_b     6.66800
_cell_length_c     12.42181
_cell_angle_alpha  88.69522
_cell_angle_beta   88.69522
_cell_angle_gamma  42.23236
_cell_volume       371.11228
_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
  Pr1 Pr 0.50277 0.50277 0.50241 1.00000
  Np1 Np 0.00612 0.00612 0.00619 1.00000
  Ti1 Ti 0.68369 0.68369 0.69554 1.00000
  Ti2 Ti 0.19407 0.19407 0.18272 1.00000
  Zn1 Zn 0.31830 0.31830 0.67654 1.00000
  Zn2 Zn 0.82530 0.82530 0.16679 1.00000
  Zn3 Zn 0.16613 0.16613 0.82426 1.00000
  Zn4 Zn 0.67638 0.67638 0.31937 1.00000
  Zn5 Zn 0.83572 0.83572 0.83727 1.00000
  Zn6 Zn 0.33496 0.33496 0.33273 1.00000
  Cr1 Cr 0.57282 0.57282 0.91087 1.00000
  Cr2 Cr 0.11288 0.11288 0.38747 1.00000
  Cr3 Cr 0.88508 0.88508 0.61094 1.00000
  Cr4 Cr 0.41460 0.41460 0.07203 1.00000
  Cr5 Cr 0.11455 0.11455 0.62040 1.00000
  Cr6 Cr 0.61996 0.61996 0.11560 1.00000
  Cr7 Cr 0.38225 0.38225 0.89069 1.00000
  Cr8 Cr 0.88533 0.88533 0.38123 1.00000
  Cr9 Cr 0.74628 0.24503 0.74396 1.00000
  Cr10 Cr 0.24547 0.75813 0.24200 1.00000
  Cr11 Cr 0.24503 0.74628 0.74396 1.00000
  Cr12 Cr 0.75813 0.24547 0.24200 1.00000
  Cr13 Cr 0.49836 0.99465 0.50131 1.00000
  Cr14 Cr 0.99071 0.48851 0.99625 1.00000
  Cr15 Cr 0.99465 0.49836 0.50131 1.00000
  Cr16 Cr 0.48851 0.99071 0.99625 1.00000
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