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CaPa2FeN5

Alexandria ALEX

Alex-ID: agm005177225 · Space group: I4/mcm (#140)

Basic Information

Formula
CaPa2FeN5
Alex-ID
agm005177225
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
238.96
ų
Cell a
6.5759
Å
Cell b
6.5759
Å
Cell c
7.2220
Å
α angle
117.08
°
β angle
117.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPa2FeN5
Ca
2.00 · 11.1%
Pa
4.00 · 22.2%
Fe
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1575
eV/atom
Formation energy
-1.3260
eV/atom
Corrected total energy
-162.3167
eV
Raw total energy
-162.3167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
10.0618
Total magnetisation
1.8002
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

Pa7FeN12 Pa7N12 Ca2PaN3 FeN

Computed at

2023-01-16 15:42:25.336512

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: agm005177225).

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 agm005177225
data_agm005177225
_cell_length_a     6.57593
_cell_length_b     6.57593
_cell_length_c     7.22197
_cell_angle_alpha  117.08245
_cell_angle_beta   117.08245
_cell_angle_gamma  90.00000
_cell_volume       238.95513
_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
  Ca1 Ca 0.25000 0.25000 0.50000 1.00000
  Ca2 Ca 0.75000 0.75000 0.50000 1.00000
  Pa1 Pa 0.18125 0.31875 0.00000 1.00000
  Pa2 Pa 0.68125 0.18125 1.00000 1.00000
  Pa3 Pa 0.31875 0.81875 0.00000 1.00000
  Pa4 Pa 0.81875 0.68125 0.00000 1.00000
  Fe1 Fe 0.25000 0.75000 0.50000 1.00000
  Fe2 Fe 0.75000 0.25000 0.50000 1.00000
  N1 N 0.99518 0.49518 0.26865 1.00000
  N2 N 0.72653 0.22653 0.73135 1.00000
  N3 N 0.00482 0.50482 0.73135 1.00000
  N4 N 0.22653 0.00482 0.73135 1.00000
  N5 N 0.50482 0.72653 0.73135 1.00000
  N6 N 0.77347 0.99518 0.26865 1.00000
  N7 N 0.49518 0.27347 0.26865 1.00000
  N8 N 0.27347 0.77347 0.26865 1.00000
  N9 N 0.50000 0.50000 0.00000 1.00000
  N10 N 0.00000 0.00000 0.00000 1.00000
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