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La2Nd2Th2Mg

Alexandria ALEX

Alex-ID: agm017298896 · Space group: I4/mmm (#139)

Basic Information

Formula
La2Nd2Th2Mg
Alex-ID
agm017298896
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
232.04
ų
Cell a
3.6495
Å
Cell b
3.6495
Å
Cell c
17.6134
Å
α angle
84.03
°
β angle
95.97
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd2Th2Mg
La
2.00 · 28.6%
Nd
2.00 · 28.6%
Th
2.00 · 28.6%
Mg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-0.0199
eV/atom
Corrected total energy
-35.9780
eV
Raw total energy
-35.9780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
7.2577
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

La3Nd5 LaNdMg2 LaNd LaTh4

Computed at

2025-04-18 12:59:11

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: agm017298896).

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 agm017298896
data_agm017298896
_cell_length_a     3.64951
_cell_length_b     3.64951
_cell_length_c     17.61343
_cell_angle_alpha  84.02816
_cell_angle_beta   95.97184
_cell_angle_gamma  89.93663
_cell_volume       232.03588
_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 0.29432 0.70568 0.08898 1.00000
  La2 La 0.70568 0.29432 0.91102 1.00000
  Nd1 Nd 0.43467 0.56533 0.36886 1.00000
  Nd2 Nd 0.56533 0.43467 0.63114 1.00000
  Th1 Th 0.13516 0.86484 0.77089 1.00000
  Th2 Th 0.86484 0.13516 0.22911 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
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