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NdMn2Ga2C

Alexandria ALEX

Alex-ID: agm048685249 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
NdMn2Ga2C
Alex-ID
agm048685249
Elements
4
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
88.45
ų
Cell a
3.9391
Å
Cell b
3.9391
Å
Cell c
5.7004
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdMn2Ga2C
Nd
1.00 · 16.7%
Mn
2.00 · 33.3%
Ga
2.00 · 33.3%
C
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-0.3445
eV/atom
Corrected total energy
-40.4611
eV
Raw total energy
-40.4611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7239
Total magnetisation
1.8572
μB

Additional Information

Prototype ID

ABC2D2_481_spg123

Decomposition

Mn23C6 NdGa2 C

Computed at

2025-04-13 21:24:27

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: agm048685249).

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 agm048685249
data_agm048685249
_cell_length_a     3.93913
_cell_length_b     3.93913
_cell_length_c     5.70043
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       88.45215
_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 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.72902 1.00000
  Ga2 Ga 0.00000 0.00000 0.27098 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
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