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Ce3MnHg

Alexandria ALEX

Alex-ID: agm005771782 · Space group: P2_1/m (#11)

Basic Information

Formula
Ce3MnHg
Alex-ID
agm005771782
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
244.85
ų
Cell a
4.9883
Å
Cell b
6.5868
Å
Cell c
7.4555
Å
α angle
91.73
°
β angle
90.01
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3MnHg
Ce
6.00 · 60.0%
Mn
2.00 · 20.0%
Hg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0895
eV/atom
Formation energy
-0.0571
eV/atom
Corrected total energy
-55.2349
eV
Raw total energy
-55.2349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
18.1972
Total magnetisation
0.8161
μB

Additional Information

Prototype ID

ABC3_5363_spg11

Decomposition

Ce6Mn2Hg Mn CeHg

Computed at

2023-07-04 19:50:33.695532

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: agm005771782).

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 agm005771782
data_agm005771782
_cell_length_a     4.98831
_cell_length_b     6.58676
_cell_length_c     7.45547
_cell_angle_alpha  91.72549
_cell_angle_beta   90.00644
_cell_angle_gamma  89.98066
_cell_volume       244.85157
_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 0.47570 0.26743 0.75498 1.00000
  Ce2 Ce 0.47595 0.86613 0.16126 1.00000
  Ce3 Ce 0.97564 0.46070 0.42370 1.00000
  Ce4 Ce 0.97573 0.63408 0.89226 1.00000
  Ce5 Ce 0.97582 0.03540 0.48593 1.00000
  Ce6 Ce 0.47567 0.44085 0.22354 1.00000
  Mn1 Mn 0.97463 0.75973 0.16027 1.00000
  Mn2 Mn 0.47549 0.14184 0.48693 1.00000
  Hg1 Hg 0.47576 0.74028 0.61531 1.00000
  Hg2 Hg 0.97586 0.16128 0.03195 1.00000
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