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Ac5LaTbNd2

Alexandria ALEX

Alex-ID: agm005164540 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Ac5LaTbNd2
Alex-ID
agm005164540
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
746.25
ų
Cell a
9.4521
Å
Cell b
9.4521
Å
Cell c
10.6976
Å
α angle
116.22
°
β angle
116.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5LaTbNd2
Ac
10.00 · 55.6%
La
2.00 · 11.1%
Tb
2.00 · 11.1%
Nd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3002
eV/atom
Formation energy
0.2976
eV/atom
Corrected total energy
-73.9375
eV
Raw total energy
-73.9375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
34.0890
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

LaTb4Nd3 La3Nd5 Ac

Computed at

2023-01-08 05:22:29.505413

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: agm005164540).

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 agm005164540
data_agm005164540
_cell_length_a     9.45209
_cell_length_b     9.45209
_cell_length_c     10.69763
_cell_angle_alpha  116.21780
_cell_angle_beta   116.21780
_cell_angle_gamma  90.00000
_cell_volume       746.25112
_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 0.92843 0.42843 0.27564 1.00000
  Ac2 Ac 0.65279 0.15279 0.72436 1.00000
  Ac3 Ac 0.07157 0.57157 0.72436 1.00000
  Ac4 Ac 0.15279 0.07157 0.72436 1.00000
  Ac5 Ac 0.57157 0.65279 0.72436 1.00000
  Ac6 Ac 0.84721 0.92843 0.27564 1.00000
  Ac7 Ac 0.42843 0.34721 0.27564 1.00000
  Ac8 Ac 0.34721 0.84721 0.27564 1.00000
  Ac9 Ac 0.50000 0.50000 0.00000 1.00000
  Ac10 Ac 0.00000 0.00000 0.00000 1.00000
  La1 La 0.25000 0.25000 0.50000 1.00000
  La2 La 0.75000 0.75000 0.50000 1.00000
  Tb1 Tb 0.25000 0.75000 0.50000 1.00000
  Tb2 Tb 0.75000 0.25000 0.50000 1.00000
  Nd1 Nd 0.11033 0.38967 0.00000 1.00000
  Nd2 Nd 0.61033 0.11033 0.00000 1.00000
  Nd3 Nd 0.38967 0.88967 1.00000 1.00000
  Nd4 Nd 0.88967 0.61033 0.00000 1.00000
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