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Er8Tm3Np2

Alexandria ALEX

Alex-ID: agm010226967 · Space group: C2/m (#12)

Basic Information

Formula
Er8Tm3Np2
Alex-ID
agm010226967
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.23
ų
Cell a
10.2472
Å
Cell b
10.2472
Å
Cell c
8.0240
Å
α angle
92.50
°
β angle
92.50
°
γ angle
26.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8Tm3Np2
Er
8.00 · 61.5%
Tm
3.00 · 23.1%
Np
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1824
eV/atom
Formation energy
0.1752
eV/atom
Corrected total energy
-73.5215
eV
Raw total energy
-73.5215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
23.5582
Total magnetisation
8.0384
μB

Additional Information

Prototype ID

A2B3C8_1034_spg2

Decomposition

Er2Tm Er5Tm Np

Computed at

2024-06-24 11:58:01.981392

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: agm010226967).

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 agm010226967
data_agm010226967
_cell_length_a     10.24724
_cell_length_b     10.24724
_cell_length_c     8.02397
_cell_angle_alpha  92.50200
_cell_angle_beta   92.50200
_cell_angle_gamma  26.77872
_cell_volume       379.23145
_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
  Er1 Er 0.23125 0.23125 0.84591 1.00000
  Er2 Er 0.76875 0.76875 0.15409 1.00000
  Er3 Er 0.46048 0.46048 0.69156 1.00000
  Er4 Er 0.53952 0.53952 0.30844 1.00000
  Er5 Er 0.91497 0.91497 0.39269 1.00000
  Er6 Er 0.15325 0.15325 0.22657 1.00000
  Er7 Er 0.84675 0.84675 0.77343 1.00000
  Er8 Er 0.08503 0.08503 0.60731 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.61529 0.61529 0.91446 1.00000
  Tm3 Tm 0.38471 0.38471 0.08554 1.00000
  Np1 Np 0.28655 0.28655 0.47507 1.00000
  Np2 Np 0.71345 0.71345 0.52493 1.00000
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