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AcMnC

Alexandria ALEX

Alex-ID: agm005690613 · Space group: Cmcm (#63)

Basic Information

Formula
AcMnC
Alex-ID
agm005690613
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
112.65
ų
Cell a
3.8032
Å
Cell b
5.4858
Å
Cell c
6.0564
Å
α angle
116.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcMnC
Ac
2.00 · 33.3%
Mn
2.00 · 33.3%
C
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
-0.0245
eV/atom
Corrected total energy
-45.1506
eV
Raw total energy
-45.1506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
3.6976
Total magnetisation
1.1098
μB

Additional Information

Prototype ID

ABC_6574_spg5

Decomposition

Ac(MnC)2 Ac

Computed at

2023-06-17 03:24:44.940189

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: agm005690613).

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 agm005690613
data_agm005690613
_cell_length_a     3.80324
_cell_length_b     5.48580
_cell_length_c     6.05641
_cell_angle_alpha  116.94191
_cell_angle_beta   89.99996
_cell_angle_gamma  90.00005
_cell_volume       112.64539
_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 0.65223 0.80459 1.00000
  Ac2 Ac 0.25000 0.34777 0.19541 1.00000
  Mn1 Mn 0.75000 0.92953 0.35894 1.00000
  Mn2 Mn 0.25000 0.07047 0.64106 1.00000
  C1 C 0.75000 0.10643 0.71313 1.00000
  C2 C 0.25000 0.89357 0.28687 1.00000
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