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LaPr7Nd5

Alexandria ALEX

Alex-ID: agm003680293 · Space group: Imm2 (#44)

Basic Information

Formula
LaPr7Nd5
Alex-ID
agm003680293
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
479.55
ų
Cell a
6.8876
Å
Cell b
9.0305
Å
Cell c
9.0305
Å
α angle
79.51
°
β angle
67.58
°
γ angle
67.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr7Nd5
La
1.00 · 7.7%
Pr
7.00 · 53.8%
Nd
5.00 · 38.5%

Energy & Stability

Energy above hull
0.2079
eV/atom
Formation energy
0.2062
eV/atom
Corrected total energy
-59.5959
eV
Raw total energy
-59.5959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.5435
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_33_spg44

Decomposition

PrNd2 La3PrNd4 Pr

Computed at

2022-04-10 07:37:36.591694

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: agm003680293).

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 agm003680293
data_agm003680293
_cell_length_a     6.88758
_cell_length_b     9.03049
_cell_length_c     9.03049
_cell_angle_alpha  79.50991
_cell_angle_beta   67.58257
_cell_angle_gamma  67.58257
_cell_volume       479.55482
_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 0.03279 0.96721 0.96721 1.00000
  Pr1 Pr 0.72417 0.27583 0.27583 1.00000
  Pr2 Pr 0.42074 0.57926 0.57926 1.00000
  Pr3 Pr 0.98133 0.34301 0.69434 1.00000
  Pr4 Pr 0.98133 0.69434 0.34301 1.00000
  Pr5 Pr 0.24112 0.25888 0.25888 1.00000
  Pr6 Pr 0.48279 0.84772 0.18669 1.00000
  Pr7 Pr 0.48279 0.18669 0.84772 1.00000
  Nd1 Nd 0.45651 0.00598 0.54429 1.00000
  Nd2 Nd 0.99322 0.00598 0.54429 1.00000
  Nd3 Nd 0.45651 0.54429 0.00598 1.00000
  Nd4 Nd 0.99322 0.54429 0.00598 1.00000
  Nd5 Nd 0.75347 0.74653 0.74653 1.00000
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