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Nd5Er2Tm5

Alexandria ALEX

Alex-ID: agm005649161 · Space group: C2/m (#12)

Basic Information

Formula
Nd5Er2Tm5
Alex-ID
agm005649161
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.16
ų
Cell a
5.0394
Å
Cell b
10.7160
Å
Cell c
7.9900
Å
α angle
98.57
°
β angle
71.62
°
γ angle
76.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Er2Tm5
Nd
5.00 · 41.7%
Er
2.00 · 16.7%
Tm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
0.0236
eV/atom
Corrected total energy
-55.0613
eV
Raw total energy
-55.0613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
16.8465
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

ErTm2 ErTm5 Nd

Computed at

2023-06-19 04:19:17.705357

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: agm005649161).

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 agm005649161
data_agm005649161
_cell_length_a     5.03943
_cell_length_b     10.71598
_cell_length_c     7.99003
_cell_angle_alpha  98.57106
_cell_angle_beta   71.61763
_cell_angle_gamma  76.40035
_cell_volume       386.15656
_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
  Nd1 Nd 0.66703 0.25147 0.41447 1.00000
  Nd2 Nd 0.99835 0.25054 0.75277 1.00000
  Nd3 Nd 0.00165 0.74946 0.24723 1.00000
  Nd4 Nd 0.33297 0.74853 0.58553 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.33243 0.50088 0.83426 1.00000
  Er2 Er 0.66757 0.49912 0.16574 1.00000
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Tm2 Tm 0.66837 0.74714 0.91613 1.00000
  Tm3 Tm 0.33279 0.00006 0.33436 1.00000
  Tm4 Tm 0.66721 0.99994 0.66564 1.00000
  Tm5 Tm 0.33163 0.25286 0.08387 1.00000
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