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Ac(MnC)3

Alexandria ALEX

Alex-ID: agm005960342 · Space group: P6_3/m (#176)

Basic Information

Formula
Ac(MnC)3
Alex-ID
agm005960342
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
189.25
ų
Cell a
3.6943
Å
Cell b
7.6911
Å
Cell c
7.6911
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(MnC)3
Ac
2.00 · 14.3%
Mn
6.00 · 42.9%
C
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2068
eV/atom
Formation energy
0.1176
eV/atom
Corrected total energy
-116.9314
eV
Raw total energy
-116.9314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
12.3243
Total magnetisation
3.7585
μB

Additional Information

Prototype ID

AB3C3_525_spg176

Decomposition

Ac(MnC)2 AcC6 Mn23C6

Computed at

2023-08-04 18:37:00.027694

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: agm005960342).

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 agm005960342
data_agm005960342
_cell_length_a     3.69426
_cell_length_b     7.69110
_cell_length_c     7.69110
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       189.24977
_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 0.75000 0.66667 0.33333 1.00000
  Ac2 Ac 0.25000 0.33333 0.66667 1.00000
  Mn1 Mn 0.75000 0.02278 0.79133 1.00000
  Mn2 Mn 0.75000 0.20867 0.23145 1.00000
  Mn3 Mn 0.75000 0.76855 0.97722 1.00000
  Mn4 Mn 0.25000 0.97722 0.20867 1.00000
  Mn5 Mn 0.25000 0.79133 0.76855 1.00000
  Mn6 Mn 0.25000 0.23145 0.02278 1.00000
  C1 C 0.75000 0.71481 0.71381 1.00000
  C2 C 0.75000 0.28619 0.00101 1.00000
  C3 C 0.75000 0.99899 0.28519 1.00000
  C4 C 0.25000 0.28519 0.28619 1.00000
  C5 C 0.25000 0.71381 0.99899 1.00000
  C6 C 0.25000 0.00101 0.71481 1.00000
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