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LaNd2Mg3

Alexandria ALEX

Alex-ID: agm012158133 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
LaNd2Mg3
Alex-ID
agm012158133
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
360.45
ų
Cell a
8.7791
Å
Cell b
8.7791
Å
Cell c
7.7954
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd2Mg3
La
2.00 · 16.7%
Nd
4.00 · 33.3%
Mg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-0.1104
eV/atom
Corrected total energy
-39.8373
eV
Raw total energy
-39.8373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
14.8613
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_1177_spg12

Decomposition

LaNd2Mg3

Computed at

2024-10-14 07:47:20.091958

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: agm012158133).

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 agm012158133
data_agm012158133
_cell_length_a     8.77909
_cell_length_b     8.77909
_cell_length_c     7.79544
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.13459
_cell_volume       360.45012
_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 0.83333 0.16667 0.00000 1.00000
  La2 La 0.16667 0.83333 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.83182 0.16818 0.50000 1.00000
  Nd4 Nd 0.16818 0.83182 0.50000 1.00000
  Mg1 Mg 0.33477 0.66523 0.74491 1.00000
  Mg2 Mg 0.00000 0.00000 0.25541 1.00000
  Mg3 Mg 0.66523 0.33477 0.25509 1.00000
  Mg4 Mg 0.33477 0.66523 0.25509 1.00000
  Mg5 Mg 0.66523 0.33477 0.74491 1.00000
  Mg6 Mg 0.00000 0.00000 0.74459 1.00000
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