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Ce2Nd8Tm

Alexandria ALEX

Alex-ID: agm005993412 · Space group: Immm (#71)

Basic Information

Formula
Ce2Nd8Tm
Alex-ID
agm005993412
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
378.62
ų
Cell a
5.6401
Å
Cell b
8.3528
Å
Cell c
9.4859
Å
α angle
116.12
°
β angle
107.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Nd8Tm
Ce
2.00 · 18.2%
Nd
8.00 · 72.7%
Tm
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1600
eV/atom
Formation energy
0.1595
eV/atom
Corrected total energy
-52.7636
eV
Raw total energy
-52.7636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
22.8912
Total magnetisation
1.5826
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

NdTm2 Ce Nd

Computed at

2023-09-25 11:47:02

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: agm005993412).

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 agm005993412
data_agm005993412
_cell_length_a     5.64006
_cell_length_b     8.35275
_cell_length_c     9.48595
_cell_angle_alpha  116.11945
_cell_angle_beta   107.29461
_cell_angle_gamma  89.99999
_cell_volume       378.61523
_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
  Ce1 Ce 0.20076 0.70071 0.40152 1.00000
  Ce2 Ce 0.79924 0.29929 0.59848 1.00000
  Nd1 Nd 0.63886 0.84520 0.27773 1.00000
  Nd2 Nd 0.36117 0.56745 0.72235 1.00000
  Nd3 Nd 0.15708 0.15712 0.31417 1.00000
  Nd4 Nd 0.99999 0.29563 0.99997 1.00000
  Nd5 Nd 0.84291 0.84288 0.68583 1.00000
  Nd6 Nd 0.63883 0.43255 0.27765 1.00000
  Nd7 Nd 0.36114 0.15480 0.72227 1.00000
  Nd8 Nd 0.00001 0.70436 0.00003 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
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