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LaPm2Nd3

Alexandria ALEX

Alex-ID: agm021197403 · Space group: Imma (#74)

Basic Information

Formula
LaPm2Nd3
Alex-ID
agm021197403
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
425.68
ų
Cell a
9.7494
Å
Cell b
9.7494
Å
Cell c
10.4446
Å
α angle
57.64
°
β angle
122.36
°
γ angle
148.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm2Nd3
La
2.00 · 16.7%
Pm
4.00 · 33.3%
Nd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
0.0195
eV/atom
Corrected total energy
-57.2578
eV
Raw total energy
-57.2578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
20.8563
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_898_spg74

Decomposition

La3Nd5 Pm2Nd Nd

Computed at

2025-04-15 06:36:15

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: agm021197403).

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 agm021197403
data_agm021197403
_cell_length_a     9.74943
_cell_length_b     9.74943
_cell_length_c     10.44457
_cell_angle_alpha  57.64205
_cell_angle_beta   122.35795
_cell_angle_gamma  148.95965
_cell_volume       425.67845
_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 0.66610 0.33390 0.91606 1.00000
  La2 La 0.33390 0.66610 0.08394 1.00000
  Pm1 Pm 0.33410 0.66590 0.58403 1.00000
  Pm2 Pm 0.00030 0.99970 0.25043 1.00000
  Pm3 Pm 0.66590 0.33410 0.41597 1.00000
  Pm4 Pm 0.99970 0.00030 0.74957 1.00000
  Nd1 Nd 0.83337 0.16663 0.33592 1.00000
  Nd2 Nd 0.16644 0.83356 0.16900 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Nd4 Nd 0.16663 0.83337 0.66408 1.00000
  Nd5 Nd 0.50000 0.50000 0.50000 1.00000
  Nd6 Nd 0.83356 0.16644 0.83100 1.00000
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