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Y2MgC

Alexandria ALEX

Alex-ID: agm005701699 · Space group: Imma (#74)

Basic Information

Formula
Y2MgC
Alex-ID
agm005701699
Elements
3
Sites
8
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
200.87
ų
Cell a
5.0977
Å
Cell b
6.9413
Å
Cell c
6.9413
Å
α angle
65.35
°
β angle
68.46
°
γ angle
68.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2MgC
Y
4.00 · 50.0%
Mg
2.00 · 25.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1934
eV/atom
Formation energy
-0.0382
eV/atom
Corrected total energy
-47.7950
eV
Raw total energy
-47.7950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0255
eV
DOS at Fermi level
6.1143
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9062_spg46

Decomposition

YMg3 Y4C5 Y2C

Computed at

2023-07-11 20:58:16.480263

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: agm005701699).

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 agm005701699
data_agm005701699
_cell_length_a     5.09773
_cell_length_b     6.94132
_cell_length_c     6.94132
_cell_angle_alpha  65.34720
_cell_angle_beta   68.45685
_cell_angle_gamma  68.45686
_cell_volume       200.87051
_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
  Y1 Y 0.49834 0.75250 0.25081 1.00000
  Y2 Y 0.50165 0.24919 0.74750 1.00000
  Y3 Y 0.85190 0.64705 0.64915 1.00000
  Y4 Y 0.14810 0.85085 0.85295 1.00000
  Mg1 Mg 0.82863 0.17266 0.17009 1.00000
  Mg2 Mg 0.17137 0.32991 0.32734 1.00000
  C1 C 0.36849 0.63063 0.63240 1.00000
  C2 C 0.63151 0.86760 0.86937 1.00000
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