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Pr4ThNi10(B2C)5

Alexandria ALEX

Alex-ID: agm011073403 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pr4ThNi10(B2C)5
Alex-ID
agm011073403
Elements
5
Sites
30
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
345.42
ų
Cell a
5.6069
Å
Cell b
5.6069
Å
Cell c
17.9083
Å
α angle
78.21
°
β angle
78.21
°
γ angle
38.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4ThNi10(B2C)5
Pr
4.00 · 13.3%
Th
1.00 · 3.3%
Ni
10.00 · 33.3%
B
10.00 · 33.3%
C
5.00 · 16.7%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-0.4406
eV/atom
Corrected total energy
-210.5098
eV
Raw total energy
-210.5098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.4539
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5D10E10_1_spg12

Decomposition

PrTh4Ni10(B2C)5 PrNi2B2C

Computed at

2024-08-05 11:37:41.172996

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: agm011073403).

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 agm011073403
data_agm011073403
_cell_length_a     5.60687
_cell_length_b     5.60687
_cell_length_c     17.90827
_cell_angle_alpha  78.21132
_cell_angle_beta   78.21132
_cell_angle_gamma  38.93816
_cell_volume       345.41688
_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 0.19943 0.19943 0.29975 1.00000
  Pr2 Pr 0.39977 0.39977 0.09998 1.00000
  Pr3 Pr 0.60023 0.60023 0.90002 1.00000
  Pr4 Pr 0.80057 0.80057 0.70025 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.29959 0.29959 0.44992 1.00000
  Ni2 Ni 0.10025 0.10025 0.64974 1.00000
  Ni3 Ni 0.90020 0.90020 0.85014 1.00000
  Ni4 Ni 0.69981 0.69981 0.05007 1.00000
  Ni5 Ni 0.49943 0.49943 0.24997 1.00000
  Ni6 Ni 0.70041 0.70041 0.55008 1.00000
  Ni7 Ni 0.50057 0.50057 0.75003 1.00000
  Ni8 Ni 0.30019 0.30019 0.94993 1.00000
  Ni9 Ni 0.09980 0.09980 0.14986 1.00000
  Ni10 Ni 0.89975 0.89975 0.35026 1.00000
  B1 B 0.27854 0.27854 0.56946 1.00000
  B2 B 0.07899 0.07899 0.76996 1.00000
  B3 B 0.87857 0.87857 0.96989 1.00000
  B4 B 0.67786 0.67786 0.17001 1.00000
  B5 B 0.47802 0.47802 0.36980 1.00000
  B6 B 0.72146 0.72146 0.43054 1.00000
  B7 B 0.52198 0.52198 0.63020 1.00000
  B8 B 0.32214 0.32214 0.82999 1.00000
  B9 B 0.12143 0.12143 0.03011 1.00000
  B10 B 0.92101 0.92101 0.23004 1.00000
  C1 C 0.40208 0.40208 0.59794 1.00000
  C2 C 0.20059 0.20059 0.79988 1.00000
  C3 C 0.00000 0.00000 0.00000 1.00000
  C4 C 0.79941 0.79941 0.20012 1.00000
  C5 C 0.59792 0.59792 0.40206 1.00000
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