Navigation

HEAS Data Platform · Materials Science Database

La2Nd6Tm5

Alexandria ALEX

Alex-ID: agm005659892 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
La2Nd6Tm5
Alex-ID
agm005659892
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
889.96
ų
Cell a
3.6559
Å
Cell b
11.8802
Å
Cell c
20.4905
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd6Tm5
La
4.00 · 15.4%
Nd
12.00 · 46.2%
Tm
10.00 · 38.5%

Energy & Stability

Energy above hull
0.1095
eV/atom
Formation energy
0.1048
eV/atom
Corrected total energy
-118.9675
eV
Raw total energy
-118.9675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.5697
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_56_spg55

Decomposition

NdTm2 La3Nd5 Nd

Computed at

2023-06-19 20:41:09.977032

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: agm005659892).

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 agm005659892
data_agm005659892
_cell_length_a     3.65588
_cell_length_b     11.88023
_cell_length_c     20.49052
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       889.95901
_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 0.00000 0.33487 0.28227 1.00000
  La2 La 0.00000 0.66513 0.71773 1.00000
  La3 La 0.00000 0.83487 0.21773 1.00000
  La4 La 0.00000 0.16513 0.78227 1.00000
  Nd1 Nd 0.00000 0.07990 0.36399 1.00000
  Nd2 Nd 0.00000 0.92010 0.63601 1.00000
  Nd3 Nd 0.00000 0.57990 0.13601 1.00000
  Nd4 Nd 0.00000 0.42010 0.86399 1.00000
  Nd5 Nd 0.50000 0.32195 0.12307 1.00000
  Nd6 Nd 0.50000 0.67805 0.87693 1.00000
  Nd7 Nd 0.50000 0.82195 0.37693 1.00000
  Nd8 Nd 0.50000 0.17805 0.62307 1.00000
  Nd9 Nd 0.00000 0.55734 0.42332 1.00000
  Nd10 Nd 0.00000 0.44266 0.57668 1.00000
  Nd11 Nd 0.00000 0.05734 0.07668 1.00000
  Nd12 Nd 0.00000 0.94266 0.92332 1.00000
  Tm1 Tm 0.50000 0.29913 0.44550 1.00000
  Tm2 Tm 0.50000 0.70087 0.55450 1.00000
  Tm3 Tm 0.50000 0.79913 0.05450 1.00000
  Tm4 Tm 0.50000 0.20087 0.94550 1.00000
  Tm5 Tm 0.50000 0.59648 0.27889 1.00000
  Tm6 Tm 0.50000 0.40352 0.72111 1.00000
  Tm7 Tm 0.50000 0.09648 0.22111 1.00000
  Tm8 Tm 0.50000 0.90352 0.77889 1.00000
  Tm9 Tm 0.50000 0.50000 0.00000 1.00000
  Tm10 Tm 0.50000 0.00000 0.50000 1.00000
Get direct link