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TmTh(PN3)2

Alexandria ALEX

Alex-ID: agm017342035 · Space group: C2/c (#15)

Basic Information

Formula
TmTh(PN3)2
Alex-ID
agm017342035
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
254.05
ų
Cell a
6.9711
Å
Cell b
6.9711
Å
Cell c
5.3636
Å
α angle
80.85
°
β angle
99.15
°
γ angle
91.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmTh(PN3)2
Tm
2.00 · 10.0%
Th
2.00 · 10.0%
P
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
-1.1919
eV/atom
Corrected total energy
-164.6941
eV
Raw total energy
-164.6941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0862
eV
DOS at Fermi level
8.4565
Total magnetisation
1.7891
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

Th3PN6 ThN3 Tm2ThPN5 P3N5

Computed at

2025-02-05 18:05:46

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: agm017342035).

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 agm017342035
data_agm017342035
_cell_length_a     6.97110
_cell_length_b     6.97110
_cell_length_c     5.36355
_cell_angle_alpha  80.84588
_cell_angle_beta   99.15412
_cell_angle_gamma  91.72939
_cell_volume       254.04821
_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
  Tm1 Tm 0.59306 0.59306 0.25000 1.00000
  Tm2 Tm 0.40694 0.40694 0.75000 1.00000
  Th1 Th 0.17653 0.17653 0.25000 1.00000
  Th2 Th 0.82347 0.82347 0.75000 1.00000
  P1 P 0.87225 0.30231 0.73000 1.00000
  P2 P 0.30231 0.87225 0.77000 1.00000
  P3 P 0.12775 0.69769 0.27000 1.00000
  P4 P 0.69769 0.12775 0.23000 1.00000
  N1 N 0.64243 0.90276 0.32122 1.00000
  N2 N 0.90276 0.64243 0.17878 1.00000
  N3 N 0.35757 0.09724 0.67878 1.00000
  N4 N 0.09724 0.35757 0.82122 1.00000
  N5 N 0.86722 0.17564 0.48424 1.00000
  N6 N 0.17564 0.86722 0.01576 1.00000
  N7 N 0.13278 0.82436 0.51576 1.00000
  N8 N 0.82436 0.13278 0.98424 1.00000
  N9 N 0.51832 0.27555 0.16712 1.00000
  N10 N 0.27555 0.51832 0.33288 1.00000
  N11 N 0.48168 0.72445 0.83288 1.00000
  N12 N 0.72445 0.48168 0.66712 1.00000
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