Navigation

HEAS Data Platform · Materials Science Database

CeNd3(ErBi3)2

Alexandria ALEX

Alex-ID: agm034781281 · Space group: C2/m (#12)

Basic Information

Formula
CeNd3(ErBi3)2
Alex-ID
agm034781281
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
401.12
ų
Cell a
10.1819
Å
Cell b
10.1819
Å
Cell c
9.1122
Å
α angle
77.01
°
β angle
102.99
°
γ angle
154.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd3(ErBi3)2
Ce
1.00 · 8.3%
Nd
3.00 · 25.0%
Er
2.00 · 16.7%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.8734
eV/atom
Corrected total energy
-63.1438
eV
Raw total energy
-63.1438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
7.0529
Total magnetisation
0.7769
μB

Additional Information

Prototype ID

AB2C3D6_429_spg12

Decomposition

CeNd5Bi6 CeNd2Bi3 ErBi

Computed at

2025-01-17 19:40:18

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: agm034781281).

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 agm034781281
data_agm034781281
_cell_length_a     10.18194
_cell_length_b     10.18194
_cell_length_c     9.11221
_cell_angle_alpha  77.00725
_cell_angle_beta   102.99275
_cell_angle_gamma  154.12668
_cell_volume       401.12356
_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 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.83371 0.16629 0.16873 1.00000
  Nd3 Nd 0.16629 0.83371 0.83127 1.00000
  Er1 Er 0.83222 0.16778 0.66559 1.00000
  Er2 Er 0.16778 0.83222 0.33441 1.00000
  Bi1 Bi 0.33366 0.66634 0.91012 1.00000
  Bi2 Bi 0.66893 0.33107 0.57667 1.00000
  Bi3 Bi 0.66634 0.33366 0.08988 1.00000
  Bi4 Bi 0.00301 0.99699 0.24972 1.00000
  Bi5 Bi 0.99699 0.00301 0.75028 1.00000
  Bi6 Bi 0.33107 0.66893 0.42333 1.00000
Get direct link