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Ca2AcMnN4

Alexandria ALEX

Alex-ID: agm004774841 · Space group: Cmcm (#63)

Basic Information

Formula
Ca2AcMnN4
Alex-ID
agm004774841
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
243.87
ų
Cell a
3.4830
Å
Cell b
6.1928
Å
Cell c
11.7816
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2AcMnN4
Ca
4.00 · 25.0%
Ac
2.00 · 12.5%
Mn
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1157
eV/atom
Formation energy
-0.9650
eV/atom
Corrected total energy
-113.6232
eV
Raw total energy
-113.6232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
6.0994
Total magnetisation
3.8881
μB

Additional Information

Prototype ID

ABC2D4_403_spg63

Decomposition

Ca5MnN5 Ac2MnN4 Ca3MnN3

Computed at

2023-01-27 20:33:21.370187

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: agm004774841).

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 agm004774841
data_agm004774841
_cell_length_a     3.48304
_cell_length_b     6.19281
_cell_length_c     11.78160
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.33285
_cell_volume       243.87152
_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 0.37134 0.74267 0.54054 1.00000
  Ca2 Ca 0.62866 0.25733 0.04054 1.00000
  Ca3 Ca 0.62866 0.25733 0.45946 1.00000
  Ca4 Ca 0.37134 0.74267 0.95946 1.00000
  Ac1 Ac 0.09023 0.18046 0.75000 1.00000
  Ac2 Ac 0.90977 0.81954 0.25000 1.00000
  Mn1 Mn 0.82087 0.64174 0.75000 1.00000
  Mn2 Mn 0.17913 0.35826 0.25000 1.00000
  N1 N 0.27138 0.54277 0.13649 1.00000
  N2 N 0.72862 0.45723 0.63649 1.00000
  N3 N 0.72862 0.45723 0.86351 1.00000
  N4 N 0.27138 0.54277 0.36351 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.39577 0.79155 0.75000 1.00000
  N8 N 0.60423 0.20845 0.25000 1.00000
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