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Tb2CrNi7P3

Alexandria ALEX

Alex-ID: agm020095928 · Space group: I-4m2 (#119)

Basic Information

Formula
Tb2CrNi7P3
Alex-ID
agm020095928
Elements
4
Sites
13
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
181.87
ų
Cell a
12.5305
Å
Cell b
12.5305
Å
Cell c
12.5305
Å
α angle
162.30
°
β angle
162.30
°
γ angle
25.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2CrNi7P3
Tb
2.00 · 15.4%
Cr
1.00 · 7.7%
Ni
7.00 · 53.8%
P
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0508
eV/atom
Formation energy
-0.6908
eV/atom
Corrected total energy
-84.5850
eV
Raw total energy
-84.5850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
10.2591
Total magnetisation
3.2523
μB

Additional Information

Prototype ID

AB2C3D7_19_spg119

Decomposition

Tb8Ni18P11 CrNi2 Tb2Ni7P4

Computed at

2024-11-30 15:42:14.718117

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: agm020095928).

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 agm020095928
data_agm020095928
_cell_length_a     12.53053
_cell_length_b     12.53053
_cell_length_c     12.53053
_cell_angle_alpha  162.29701
_cell_angle_beta   162.29701
_cell_angle_gamma  25.13746
_cell_volume       181.87114
_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
  Tb1 Tb 0.33804 0.33804 0.00000 1.00000
  Tb2 Tb 0.66196 0.66196 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.06707 0.56707 0.50000 1.00000
  Ni2 Ni 0.56774 0.06774 0.50000 1.00000
  Ni3 Ni 0.93226 0.43226 0.50000 1.00000
  Ni4 Ni 0.43293 0.93293 0.50000 1.00000
  Ni5 Ni 0.20839 0.20839 0.00000 1.00000
  Ni6 Ni 0.79161 0.79161 0.00000 1.00000
  Ni7 Ni 0.00000 0.00000 0.00000 1.00000
  P1 P 0.11558 0.11558 0.00000 1.00000
  P2 P 0.88442 0.88442 0.00000 1.00000
  P3 P 0.25000 0.75000 0.50000 1.00000
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