Navigation

HEAS Data Platform · Materials Science Database

La3(PmNd)4

Alexandria ALEX

Alex-ID: agm005697334 · Space group: Immm (#71)

Basic Information

Formula
La3(PmNd)4
Alex-ID
agm005697334
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
402.02
ų
Cell a
3.6501
Å
Cell b
11.5508
Å
Cell c
11.2963
Å
α angle
120.75
°
β angle
99.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(PmNd)4
La
3.00 · 27.3%
Pm
4.00 · 36.4%
Nd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1604
eV/atom
Formation energy
0.1543
eV/atom
Corrected total energy
-51.1773
eV
Raw total energy
-51.1773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_71_spg71

Decomposition

LaPm La3Nd5 Pm2Nd

Computed at

2023-06-29 22:35:56.036276

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: agm005697334).

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 agm005697334
data_agm005697334
_cell_length_a     3.65009
_cell_length_b     11.55076
_cell_length_c     11.29631
_cell_angle_alpha  120.74802
_cell_angle_beta   99.29748
_cell_angle_gamma  90.00000
_cell_volume       402.01829
_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 0.89606 0.89606 0.79211 1.00000
  La2 La 0.10394 0.10394 0.20789 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  Pm1 Pm 0.77601 0.27603 0.55205 1.00000
  Pm2 Pm 0.22399 0.72397 0.44795 1.00000
  Pm3 Pm 0.50000 0.78798 1.00000 1.00000
  Pm4 Pm 0.50000 0.21202 0.00000 1.00000
  Nd1 Nd 0.66950 0.43083 0.33896 1.00000
  Nd2 Nd 0.33050 0.09187 0.66104 1.00000
  Nd3 Nd 0.33050 0.56917 0.66104 1.00000
  Nd4 Nd 0.66950 0.90813 0.33896 1.00000
Get direct link