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Ac5LaNd2Tm

Alexandria ALEX

Alex-ID: agm005164512 · Space group: I4/mcm (#140)

Basic Information

Formula
Ac5LaNd2Tm
Alex-ID
agm005164512
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
750.93
ų
Cell a
8.3865
Å
Cell b
8.3865
Å
Cell c
12.2131
Å
α angle
110.08
°
β angle
110.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5LaNd2Tm
Ac
10.00 · 55.6%
La
2.00 · 11.1%
Nd
4.00 · 22.2%
Tm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2871
eV/atom
Formation energy
0.2846
eV/atom
Corrected total energy
-73.8494
eV
Raw total energy
-73.8494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.9366
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

LaTm2 La3Nd5 Ac NdTm2

Computed at

2023-01-08 05:40:58.374574

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: agm005164512).

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 agm005164512
data_agm005164512
_cell_length_a     8.38647
_cell_length_b     8.38647
_cell_length_c     12.21313
_cell_angle_alpha  110.08040
_cell_angle_beta   110.08040
_cell_angle_gamma  90.00000
_cell_volume       750.93096
_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 0.91760 0.41760 0.26549 1.00000
  Ac2 Ac 0.65212 0.15212 0.73451 1.00000
  Ac3 Ac 0.08240 0.58240 0.73451 1.00000
  Ac4 Ac 0.15212 0.08240 0.73451 1.00000
  Ac5 Ac 0.58240 0.65212 0.73451 1.00000
  Ac6 Ac 0.84788 0.91760 0.26549 1.00000
  Ac7 Ac 0.41760 0.34788 0.26549 1.00000
  Ac8 Ac 0.34788 0.84788 0.26549 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
  Nd1 Nd 0.12261 0.37739 0.00000 1.00000
  Nd2 Nd 0.62261 0.12261 0.00000 1.00000
  Nd3 Nd 0.37739 0.87739 1.00000 1.00000
  Nd4 Nd 0.87739 0.62261 0.00000 1.00000
  Tm1 Tm 0.25000 0.75000 0.50000 1.00000
  Tm2 Tm 0.75000 0.25000 0.50000 1.00000
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