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NdHo3ErTm

Alexandria ALEX

Alex-ID: agm005027770 · Space group: Cmcm (#63)

Basic Information

Formula
NdHo3ErTm
Alex-ID
agm005027770
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
376.56
ų
Cell a
5.0025
Å
Cell b
7.9134
Å
Cell c
10.0291
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHo3ErTm
Nd
2.00 · 16.7%
Ho
6.00 · 50.0%
Er
2.00 · 16.7%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0300
eV/atom
Formation energy
0.0242
eV/atom
Corrected total energy
-54.7936
eV
Raw total energy
-54.7936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
16.4531
Total magnetisation
-0.0012
μB

Additional Information

Prototype ID

ABCD3_465_spg63

Decomposition

Er2Tm Nd3(Ho2Er)2 Nd2Ho7 ErTm2

Computed at

2022-07-06 07:55:39.716848

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: agm005027770).

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 agm005027770
data_agm005027770
_cell_length_a     5.00249
_cell_length_b     7.91339
_cell_length_c     10.02906
_cell_angle_alpha  90.00004
_cell_angle_beta   89.99624
_cell_angle_gamma  108.47201
_cell_volume       376.56151
_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 0.49976 0.99953 0.75003 1.00000
  Nd2 Nd 0.50024 0.00047 0.24997 1.00000
  Ho1 Ho 0.66712 0.33443 0.50015 1.00000
  Ho2 Ho 0.33288 0.66557 0.49985 1.00000
  Ho3 Ho 0.33290 0.66558 0.00014 1.00000
  Ho4 Ho 0.66710 0.33442 0.99986 1.00000
  Ho5 Ho 0.16851 0.33636 0.75002 1.00000
  Ho6 Ho 0.83149 0.66364 0.24998 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.83181 0.66432 0.75000 1.00000
  Tm2 Tm 0.16819 0.33568 0.25000 1.00000
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