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AcPmTaN4

Alexandria ALEX

Alex-ID: agm005058321 · Space group: Cmcm (#63)

Basic Information

Formula
AcPmTaN4
Alex-ID
agm005058321
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
214.62
ų
Cell a
5.8002
Å
Cell b
5.7840
Å
Cell c
7.0239
Å
α angle
90.00
°
β angle
114.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPmTaN4
Ac
2.00 · 14.3%
Pm
2.00 · 14.3%
Ta
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1237
eV/atom
Formation energy
-1.3254
eV/atom
Corrected total energy
-123.5993
eV
Raw total energy
-123.5993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
11.2658
Total magnetisation
0.0048
μB

Additional Information

Prototype ID

ABCD4_44_spg63

Decomposition

Pm3(TaN3)2 Ac3(TaN3)2 PmN N2

Computed at

2022-07-15 17:17:59.429211

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: agm005058321).

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 agm005058321
data_agm005058321
_cell_length_a     5.80018
_cell_length_b     5.78399
_cell_length_c     7.02389
_cell_angle_alpha  90.00000
_cell_angle_beta   114.38648
_cell_angle_gamma  90.00000
_cell_volume       214.61521
_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
  Ac1 Ac 0.60390 0.75000 0.20779 1.00000
  Ac2 Ac 0.39610 0.25000 0.79221 1.00000
  Pm1 Pm 0.10847 0.25000 0.21694 1.00000
  Pm2 Pm 0.89153 0.75000 0.78306 1.00000
  Ta1 Ta 0.24400 0.75000 0.48799 1.00000
  Ta2 Ta 0.75600 0.25000 0.51201 1.00000
  N1 N 0.92081 0.25000 0.84163 1.00000
  N2 N 0.41164 0.75000 0.82328 1.00000
  N3 N 0.07919 0.75000 0.15837 1.00000
  N4 N 0.58836 0.25000 0.17672 1.00000
  N5 N 0.50000 0.50000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.50000 1.00000
  N7 N 0.50000 0.00000 0.50000 1.00000
  N8 N 0.00000 0.50000 0.50000 1.00000
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