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GdMoC2

Alexandria ALEX

Alex-ID: agm005288083 · Space group: Pnma (#62)

Basic Information

Formula
GdMoC2
Alex-ID
agm005288083
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
213.49
ų
Cell a
3.4413
Å
Cell b
5.7338
Å
Cell c
10.8193
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdMoC2
Gd
4.00 · 25.0%
Mo
4.00 · 25.0%
C
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0555
eV/atom
Formation energy
-0.2135
eV/atom
Corrected total energy
-176.8554
eV
Raw total energy
-176.8554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
5.4082
Total magnetisation
27.4062
μB

Additional Information

Prototype ID

ABC2_229_spg62

Decomposition

Gd2Mo2C3 C

Computed at

2023-05-07 01:07:33.038246

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: agm005288083).

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 agm005288083
data_agm005288083
_cell_length_a     3.44129
_cell_length_b     5.73385
_cell_length_c     10.81932
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       213.48502
_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
  Gd1 Gd 0.25000 0.58527 0.36166 1.00000
  Gd2 Gd 0.25000 0.08527 0.13834 1.00000
  Gd3 Gd 0.75000 0.41473 0.63834 1.00000
  Gd4 Gd 0.75000 0.91473 0.86166 1.00000
  Mo1 Mo 0.25000 0.90625 0.60877 1.00000
  Mo2 Mo 0.25000 0.40625 0.89123 1.00000
  Mo3 Mo 0.75000 0.09375 0.39123 1.00000
  Mo4 Mo 0.75000 0.59375 0.10877 1.00000
  C1 C 0.25000 0.65801 0.74791 1.00000
  C2 C 0.25000 0.15801 0.75209 1.00000
  C3 C 0.75000 0.34199 0.25209 1.00000
  C4 C 0.75000 0.84199 0.24791 1.00000
  C5 C 0.25000 0.21869 0.48095 1.00000
  C6 C 0.25000 0.71869 0.01905 1.00000
  C7 C 0.75000 0.78131 0.51905 1.00000
  C8 C 0.75000 0.28131 0.98095 1.00000
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