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La2Nd5Tm12

Alexandria ALEX

Alex-ID: agm003372075 · Space group: C2/m (#12)

Basic Information

Formula
La2Nd5Tm12
Alex-ID
agm003372075
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
625.65
ų
Cell a
9.2914
Å
Cell b
12.3318
Å
Cell c
8.6134
Å
α angle
132.49
°
β angle
90.00
°
γ angle
112.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd5Tm12
La
2.00 · 10.5%
Nd
5.00 · 26.3%
Tm
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1384
eV/atom
Formation energy
0.1339
eV/atom
Corrected total energy
-84.8316
eV
Raw total energy
-84.8316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.5577
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

NdTm2 La3Nd5 LaTm2

Computed at

2022-02-07 01:07:38.765561

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: agm003372075).

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 agm003372075
data_agm003372075
_cell_length_a     9.29141
_cell_length_b     12.33182
_cell_length_c     8.61336
_cell_angle_alpha  132.48710
_cell_angle_beta   90.00000
_cell_angle_gamma  112.13097
_cell_volume       625.64814
_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 0.68100 0.00000 1.00000 1.00000
  La2 La 0.31900 0.00000 0.00000 1.00000
  Nd1 Nd 0.29572 0.59144 0.60466 1.00000
  Nd2 Nd 0.23128 0.46257 0.88912 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.76872 0.53743 0.11088 1.00000
  Nd5 Nd 0.70428 0.40856 0.39534 1.00000
  Tm1 Tm 0.08231 0.16461 0.28651 1.00000
  Tm2 Tm 0.02683 0.69838 0.94303 1.00000
  Tm3 Tm 0.67155 0.69838 0.94303 1.00000
  Tm4 Tm 0.18333 0.74338 0.40060 1.00000
  Tm5 Tm 0.56005 0.74338 0.40060 1.00000
  Tm6 Tm 0.55674 0.11347 0.78046 1.00000
  Tm7 Tm 0.44326 0.88653 0.21954 1.00000
  Tm8 Tm 0.81667 0.25662 0.59940 1.00000
  Tm9 Tm 0.43995 0.25662 0.59940 1.00000
  Tm10 Tm 0.97317 0.30162 0.05697 1.00000
  Tm11 Tm 0.32845 0.30162 0.05697 1.00000
  Tm12 Tm 0.91769 0.83539 0.71349 1.00000
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