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LaNd3Mg

Alexandria ALEX

Alex-ID: agm005773348 · Space group: C2/m (#12)

Basic Information

Formula
LaNd3Mg
Alex-ID
agm005773348
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
338.93
ų
Cell a
3.6659
Å
Cell b
10.7783
Å
Cell c
8.8743
Å
α angle
78.95
°
β angle
90.00
°
γ angle
99.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd3Mg
La
2.00 · 20.0%
Nd
6.00 · 60.0%
Mg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1133
eV/atom
Formation energy
0.0646
eV/atom
Corrected total energy
-41.0324
eV
Raw total energy
-41.0324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
12.2249
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5508_spg12

Decomposition

La3Nd5 LaNdMg2 Nd

Computed at

2023-07-04 17:49:05.389887

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: agm005773348).

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 agm005773348
data_agm005773348
_cell_length_a     3.66585
_cell_length_b     10.77833
_cell_length_c     8.87430
_cell_angle_alpha  78.94525
_cell_angle_beta   90.00000
_cell_angle_gamma  99.79110
_cell_volume       338.92744
_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
  La1 La 0.37180 0.74360 0.11961 1.00000
  La2 La 0.62820 0.25640 0.88039 1.00000
  Nd1 Nd 0.03130 0.06259 0.20396 1.00000
  Nd2 Nd 0.96870 0.93741 0.79604 1.00000
  Nd3 Nd 0.70306 0.40612 0.18410 1.00000
  Nd4 Nd 0.29694 0.59388 0.81590 1.00000
  Nd5 Nd 0.81523 0.63046 0.45136 1.00000
  Nd6 Nd 0.18477 0.36954 0.54864 1.00000
  Mg1 Mg 0.43379 0.86758 0.49200 1.00000
  Mg2 Mg 0.56621 0.13242 0.50800 1.00000
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