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Tb3P2Cl

Alexandria ALEX

Alex-ID: agm005805630 · Space group: Cmcm (#63)

Basic Information

Formula
Tb3P2Cl
Alex-ID
agm005805630
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
327.32
ų
Cell a
4.0421
Å
Cell b
7.5721
Å
Cell c
11.0967
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3P2Cl
Tb
6.00 · 50.0%
P
4.00 · 33.3%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3914
eV/atom
Formation energy
-1.3631
eV/atom
Corrected total energy
-68.2983
eV
Raw total energy
-68.2983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
7.3264
Total magnetisation
2.4560
μB

Additional Information

Prototype ID

AB2C3_1467_spg63

Decomposition

Tb6P5Cl Tb2PCl2 Tb

Computed at

2023-08-24 06:31:00.989824

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: agm005805630).

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 agm005805630
data_agm005805630
_cell_length_a     4.04208
_cell_length_b     7.57209
_cell_length_c     11.09671
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.48029
_cell_volume       327.31578
_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 0.63118 0.26237 0.00527 1.00000
  Tb2 Tb 0.98304 0.96608 0.75000 1.00000
  Tb3 Tb 0.63118 0.26237 0.49473 1.00000
  Tb4 Tb 0.01696 0.03392 0.25000 1.00000
  Tb5 Tb 0.36882 0.73763 0.99473 1.00000
  Tb6 Tb 0.36882 0.73763 0.50527 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.00000 0.50000 1.00000
  P3 P 0.64620 0.29239 0.25000 1.00000
  P4 P 0.35380 0.70761 0.75000 1.00000
  Cl1 Cl 0.37209 0.74417 0.25000 1.00000
  Cl2 Cl 0.62791 0.25583 0.75000 1.00000
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