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Ac3La2Nd7

Alexandria ALEX

Alex-ID: agm005606337 · Space group: P2/m (#10)

Basic Information

Formula
Ac3La2Nd7
Alex-ID
agm005606337
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
476.38
ų
Cell a
3.8331
Å
Cell b
5.9701
Å
Cell c
20.8989
Å
α angle
90.00
°
β angle
95.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3La2Nd7
Ac
3.00 · 25.0%
La
2.00 · 16.7%
Nd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2209
eV/atom
Formation energy
0.2180
eV/atom
Corrected total energy
-52.9714
eV
Raw total energy
-52.9714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
18.3321
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_198_spg65

Decomposition

La3Nd5 Ac Nd

Computed at

2023-06-13 11:27:08.856388

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: agm005606337).

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 agm005606337
data_agm005606337
_cell_length_a     3.83309
_cell_length_b     5.97012
_cell_length_c     20.89891
_cell_angle_alpha  90.00000
_cell_angle_beta   95.07307
_cell_angle_gamma  90.00000
_cell_volume       476.37665
_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 0.50000 0.50000 0.00000 1.00000
  Ac2 Ac 0.81766 0.00000 0.63037 1.00000
  Ac3 Ac 0.18234 0.00000 0.36963 1.00000
  La1 La 0.36451 0.50000 0.71770 1.00000
  La2 La 0.63549 0.50000 0.28230 1.00000
  Nd1 Nd 0.28084 0.50000 0.56479 1.00000
  Nd2 Nd 0.71916 0.50000 0.43521 1.00000
  Nd3 Nd 0.41971 0.00000 0.82680 1.00000
  Nd4 Nd 0.00000 0.00000 0.00000 1.00000
  Nd5 Nd 0.58029 0.00000 0.17320 1.00000
  Nd6 Nd 0.06584 0.50000 0.14121 1.00000
  Nd7 Nd 0.93416 0.50000 0.85879 1.00000
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