TmPa2N3

Alexandria ALEX

Alex-ID: agm018317197 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

TmPa2N3

Alex-ID

agm018317197

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

353.81

Å³

Cell a

4.9148

Cell b

6.9464

Cell c

10.3637

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

TmPa2N3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0312

eV/atom

Formation energy

-1.8591

eV/atom

Corrected total energy

-233.9227

Raw total energy

-233.9227

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0037

DOS at Fermi level

14.1960

Total magnetisation

0.0001

μB

Additional Information

Prototype ID

AB2C3_1824_spg62

Decomposition

Tm5PaN6 PaN

Computed at

2025-04-15 07:46:01

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: agm018317197).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm018317197
data_agm018317197
_cell_length_a     4.91478
_cell_length_b     6.94636
_cell_length_c     10.36370
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       353.81474
_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 0.25000 0.37650 0.08190 1.00000
  Tm2 Tm 0.25000 0.87650 0.41810 1.00000
  Tm3 Tm 0.75000 0.12350 0.58190 1.00000
  Tm4 Tm 0.75000 0.62350 0.91810 1.00000
  Pa1 Pa 0.25000 0.37546 0.75062 1.00000
  Pa2 Pa 0.25000 0.87546 0.74938 1.00000
  Pa3 Pa 0.25000 0.37371 0.41693 1.00000
  Pa4 Pa 0.25000 0.87371 0.08307 1.00000
  Pa5 Pa 0.75000 0.12629 0.91693 1.00000
  Pa6 Pa 0.75000 0.62629 0.58307 1.00000
  Pa7 Pa 0.75000 0.12454 0.25062 1.00000
  Pa8 Pa 0.75000 0.62454 0.24938 1.00000
  N1 N 0.25000 0.12491 0.58384 1.00000
  N2 N 0.25000 0.62491 0.91616 1.00000
  N3 N 0.25000 0.13083 0.91816 1.00000
  N4 N 0.25000 0.63083 0.58184 1.00000
  N5 N 0.25000 0.12551 0.25127 1.00000
  N6 N 0.25000 0.62551 0.24873 1.00000
  N7 N 0.75000 0.37449 0.75127 1.00000
  N8 N 0.75000 0.87449 0.74873 1.00000
  N9 N 0.75000 0.36917 0.41816 1.00000
  N10 N 0.75000 0.86917 0.08184 1.00000
  N11 N 0.75000 0.37509 0.08384 1.00000
  N12 N 0.75000 0.87509 0.41616 1.00000

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