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Ce4MnBiPb

Alexandria ALEX

Alex-ID: agm062371237 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ce4MnBiPb
Alex-ID
agm062371237
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
406.83
ų
Cell a
9.3901
Å
Cell b
9.3901
Å
Cell c
6.8174
Å
α angle
90.00
°
β angle
90.00
°
γ angle
137.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4MnBiPb
Ce
8.00 · 57.1%
Mn
2.00 · 14.3%
Bi
2.00 · 14.3%
Pb
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-0.3826
eV/atom
Corrected total energy
-86.3453
eV
Raw total energy
-86.3453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
36.0546
Total magnetisation
4.1778
μB

Additional Information

Prototype ID

ABCD4_1077_spg15

Decomposition

Ce3MnPb CeBi

Computed at

2024-09-05 00:15:01.310050

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: agm062371237).

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 agm062371237
data_agm062371237
_cell_length_a     9.39010
_cell_length_b     9.39010
_cell_length_c     6.81744
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.40678
_cell_volume       406.83208
_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 0.42106 0.57894 0.25000 1.00000
  Ce2 Ce 0.91870 0.08130 0.75000 1.00000
  Ce3 Ce 0.57894 0.42106 0.75000 1.00000
  Ce4 Ce 0.08130 0.91870 0.25000 1.00000
  Ce5 Ce 0.00000 0.50000 0.50000 1.00000
  Ce6 Ce 0.50000 0.00000 0.00000 1.00000
  Ce7 Ce 0.00000 0.50000 0.00000 1.00000
  Ce8 Ce 0.50000 0.00000 0.50000 1.00000
  Mn1 Mn 0.74957 0.25043 0.75000 1.00000
  Mn2 Mn 0.25043 0.74957 0.25000 1.00000
  Bi1 Bi 0.10807 0.89193 0.75000 1.00000
  Bi2 Bi 0.89193 0.10807 0.25000 1.00000
  Pb1 Pb 0.60832 0.39168 0.25000 1.00000
  Pb2 Pb 0.39168 0.60832 0.75000 1.00000
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