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Tb2YPN5

Alexandria ALEX

Alex-ID: agm055752282 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Tb2YPN5
Alex-ID
agm055752282
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
225.39
ų
Cell a
7.0282
Å
Cell b
7.0282
Å
Cell c
7.0282
Å
α angle
124.75
°
β angle
124.75
°
γ angle
81.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2YPN5
Tb
4.00 · 22.2%
Y
2.00 · 11.1%
P
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-1.4375
eV/atom
Corrected total energy
-147.6747
eV
Raw total energy
-147.6747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
11.1906
Total magnetisation
1.0387
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

TbY2PN5 Tb3PN5

Computed at

2024-09-05 02:06:55.728977

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: agm055752282).

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 agm055752282
data_agm055752282
_cell_length_a     7.02818
_cell_length_b     7.02818
_cell_length_c     7.02818
_cell_angle_alpha  124.75307
_cell_angle_beta   124.75307
_cell_angle_gamma  81.94743
_cell_volume       225.39183
_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 0.68013 0.18013 0.86027 1.00000
  Tb2 Tb 0.18013 0.31987 0.50000 1.00000
  Tb3 Tb 0.81987 0.68013 0.50000 1.00000
  Tb4 Tb 0.31987 0.81987 0.13973 1.00000
  Y1 Y 0.75000 0.75000 0.00000 1.00000
  Y2 Y 0.25000 0.25000 0.00000 1.00000
  P1 P 0.75000 0.25000 0.50000 1.00000
  P2 P 0.25000 0.75000 0.50000 1.00000
  N1 N 0.51381 0.29095 0.50000 1.00000
  N2 N 0.20905 0.98619 0.50000 1.00000
  N3 N 0.48619 0.70905 0.50000 1.00000
  N4 N 0.70905 0.20905 0.22287 1.00000
  N5 N 0.98619 0.48619 0.77713 1.00000
  N6 N 0.29095 0.79095 0.77713 1.00000
  N7 N 0.01381 0.51381 0.22287 1.00000
  N8 N 0.79095 0.01381 0.50000 1.00000
  N9 N 0.00000 0.00000 0.00000 1.00000
  N10 N 0.50000 0.50000 0.00000 1.00000
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