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NdEr3Tm2

Alexandria ALEX

Alex-ID: agm024130786 · Space group: Cmcm (#63)

Basic Information

Formula
NdEr3Tm2
Alex-ID
agm024130786
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
371.02
ų
Cell a
9.3447
Å
Cell b
9.3447
Å
Cell c
11.4158
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdEr3Tm2
Nd
2.00 · 16.7%
Er
6.00 · 50.0%
Tm
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.0006
eV/atom
Corrected total energy
-54.8156
eV
Raw total energy
-54.8156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
13.3949
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C3_6343_spg63

Decomposition

ErTm2 Er2Tm Nd

Computed at

2025-02-07 10:52:00

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: agm024130786).

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 agm024130786
data_agm024130786
_cell_length_a     9.34474
_cell_length_b     9.34474
_cell_length_c     11.41579
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.14938
_cell_volume       371.02448
_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 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.83221 0.16779 0.49976 1.00000
  Er2 Er 0.16779 0.83221 0.50024 1.00000
  Er3 Er 0.16779 0.83221 0.99976 1.00000
  Er4 Er 0.83221 0.16779 0.00024 1.00000
  Er5 Er 0.38704 0.61296 0.75000 1.00000
  Er6 Er 0.61296 0.38704 0.25000 1.00000
  Tm1 Tm 0.05640 0.94360 0.75000 1.00000
  Tm2 Tm 0.94360 0.05640 0.25000 1.00000
  Tm3 Tm 0.72225 0.27775 0.75000 1.00000
  Tm4 Tm 0.27775 0.72225 0.25000 1.00000
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