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Nd2U(MnC2)2

Alexandria ALEX

Alex-ID: agm004560552 · Space group: C2/m (#12)

Basic Information

Formula
Nd2U(MnC2)2
Alex-ID
agm004560552
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
129.05
ų
Cell a
3.4281
Å
Cell b
6.7705
Å
Cell c
6.0597
Å
α angle
107.85
°
β angle
90.00
°
γ angle
104.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2U(MnC2)2
Nd
2.00 · 22.2%
U
1.00 · 11.1%
Mn
2.00 · 22.2%
C
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1753
eV/atom
Formation energy
-0.0540
eV/atom
Corrected total energy
-76.5534
eV
Raw total energy
-76.5534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
6.0420
Total magnetisation
2.6638
μB

Additional Information

Prototype ID

AB2C2D4_134_spg12

Decomposition

Nd12(MnC3)5 UMn3C Nd(MnC)2 U2Mn2C3

Computed at

2022-06-19 11:22:30.861070

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: agm004560552).

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 agm004560552
data_agm004560552
_cell_length_a     3.42810
_cell_length_b     6.77050
_cell_length_c     6.05972
_cell_angle_alpha  107.85375
_cell_angle_beta   90.00000
_cell_angle_gamma  104.66487
_cell_volume       129.05053
_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
  Nd1 Nd 0.86392 0.72783 0.45455 1.00000
  Nd2 Nd 0.13608 0.27217 0.54545 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.31536 0.63071 0.99822 1.00000
  Mn2 Mn 0.68464 0.36929 0.00178 1.00000
  C1 C 0.78251 0.56502 0.81661 1.00000
  C2 C 0.21749 0.43498 0.18339 1.00000
  C3 C 0.46022 0.92044 0.22082 1.00000
  C4 C 0.53978 0.07956 0.77918 1.00000
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