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Ac5La2NdEr

Alexandria ALEX

Alex-ID: agm005164516 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Ac5La2NdEr
Alex-ID
agm005164516
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
746.33
ų
Cell a
8.4950
Å
Cell b
8.4950
Å
Cell c
11.9600
Å
α angle
110.80
°
β angle
110.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5La2NdEr
Ac
10.00 · 55.6%
La
4.00 · 22.2%
Nd
2.00 · 11.1%
Er
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2724
eV/atom
Formation energy
0.2630
eV/atom
Corrected total energy
-74.7300
eV
Raw total energy
-74.7300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.6468
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

La2Nd La5Nd Ac3NdEr2 Ac

Computed at

2023-01-09 13:16:09.878544

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: agm005164516).

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 agm005164516
data_agm005164516
_cell_length_a     8.49497
_cell_length_b     8.49497
_cell_length_c     11.96000
_cell_angle_alpha  110.80207
_cell_angle_beta   110.80207
_cell_angle_gamma  90.00000
_cell_volume       746.33297
_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
  Ac1 Ac 0.90943 0.40943 0.27896 1.00000
  Ac2 Ac 0.63047 0.13047 0.72104 1.00000
  Ac3 Ac 0.09057 0.59057 0.72104 1.00000
  Ac4 Ac 0.13047 0.09057 0.72104 1.00000
  Ac5 Ac 0.59057 0.63047 0.72104 1.00000
  Ac6 Ac 0.86953 0.90943 0.27896 1.00000
  Ac7 Ac 0.40943 0.36953 0.27896 1.00000
  Ac8 Ac 0.36953 0.86953 0.27896 1.00000
  Ac9 Ac 0.50000 0.50000 0.00000 1.00000
  Ac10 Ac 0.00000 0.00000 0.00000 1.00000
  La1 La 0.12155 0.37845 0.00000 1.00000
  La2 La 0.62155 0.12155 0.00000 1.00000
  La3 La 0.37845 0.87845 1.00000 1.00000
  La4 La 0.87845 0.62155 0.00000 1.00000
  Nd1 Nd 0.25000 0.25000 0.50000 1.00000
  Nd2 Nd 0.75000 0.75000 0.50000 1.00000
  Er1 Er 0.25000 0.75000 0.50000 1.00000
  Er2 Er 0.75000 0.25000 0.50000 1.00000
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