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Ca2ThFeN4

Alexandria ALEX

Alex-ID: agm004784635 · Space group: Cmcm (#63)

Basic Information

Formula
Ca2ThFeN4
Alex-ID
agm004784635
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
225.61
ų
Cell a
3.4206
Å
Cell b
5.8827
Å
Cell c
11.7182
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2ThFeN4
Ca
4.00 · 25.0%
Th
2.00 · 12.5%
Fe
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2116
eV/atom
Formation energy
-0.9456
eV/atom
Corrected total energy
-118.5281
eV
Raw total energy
-118.5281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
6.6857
Total magnetisation
2.1108
μB

Additional Information

Prototype ID

ABC2D4_403_spg63

Decomposition

CaFeN2 CaThN2

Computed at

2023-01-27 16:46:16.001219

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: agm004784635).

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 agm004784635
data_agm004784635
_cell_length_a     3.42059
_cell_length_b     5.88268
_cell_length_c     11.71822
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.90190
_cell_volume       225.61146
_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 0.36838 0.73676 0.54295 1.00000
  Ca2 Ca 0.63162 0.26324 0.04295 1.00000
  Ca3 Ca 0.63162 0.26324 0.45705 1.00000
  Ca4 Ca 0.36838 0.73676 0.95705 1.00000
  Th1 Th 0.09378 0.18755 0.75000 1.00000
  Th2 Th 0.90622 0.81245 0.25000 1.00000
  Fe1 Fe 0.82993 0.65986 0.75000 1.00000
  Fe2 Fe 0.17007 0.34014 0.25000 1.00000
  N1 N 0.27960 0.55919 0.14164 1.00000
  N2 N 0.72040 0.44081 0.64164 1.00000
  N3 N 0.72040 0.44081 0.85836 1.00000
  N4 N 0.27960 0.55919 0.35836 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.41654 0.83308 0.75000 1.00000
  N8 N 0.58346 0.16692 0.25000 1.00000
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