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AcTh2PtN4

Alexandria ALEX

Alex-ID: agm004775992 · Space group: Cmcm (#63)

Basic Information

Formula
AcTh2PtN4
Alex-ID
agm004775992
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
273.73
ų
Cell a
3.6181
Å
Cell b
6.4088
Å
Cell c
12.3052
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTh2PtN4
Ac
2.00 · 12.5%
Th
4.00 · 25.0%
Pt
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2010
eV/atom
Formation energy
-1.2843
eV/atom
Corrected total energy
-134.2505
eV
Raw total energy
-134.2505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0452
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

AcPt5 Ac2PtN2 ThN3 Th3N4

Computed at

2022-07-18 10:22:41.578233

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: agm004775992).

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 agm004775992
data_agm004775992
_cell_length_a     3.61808
_cell_length_b     6.40880
_cell_length_c     12.30525
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.39602
_cell_volume       273.72550
_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 0.10906 0.21812 0.75000 1.00000
  Ac2 Ac 0.89094 0.78188 0.25000 1.00000
  Th1 Th 0.36975 0.73949 0.55626 1.00000
  Th2 Th 0.63025 0.26051 0.05626 1.00000
  Th3 Th 0.63025 0.26051 0.44374 1.00000
  Th4 Th 0.36975 0.73949 0.94374 1.00000
  Pt1 Pt 0.84616 0.69232 0.75000 1.00000
  Pt2 Pt 0.15384 0.30768 0.25000 1.00000
  N1 N 0.27141 0.54282 0.11018 1.00000
  N2 N 0.72859 0.45718 0.61018 1.00000
  N3 N 0.72859 0.45718 0.88982 1.00000
  N4 N 0.27141 0.54282 0.38982 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.45068 0.90136 0.75000 1.00000
  N8 N 0.54932 0.09864 0.25000 1.00000
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