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CsHg3

Traditional Materials TRA

MP-ID: mp-1185577 · Space group: P6_3/mmc (#194)

Basic Information

Formula
CsHg3
MP-ID
mp-1185577
Elements
2
Sites
8
Density
8.1984
g/cm³
Volume
297.61
ų
Cell a
7.8842
Å
Cell b
7.8842
Å
Cell c
5.5283
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.97 6.8280 60.0 (1,0,-1,0)
12.97 6.8279 30.0 (1,-1,0,0)
26.10 3.4140 47.0 (2,0,-2,0)
26.10 3.4140 23.5 (2,-2,0,0)
30.78 2.9048 100.0 (2,0,-2,1)
30.78 2.9048 100.0 (2,0,-2,-1)
30.78 2.9047 50.0 (2,-2,0,-1)
30.78 2.9047 50.0 (2,-2,0,1)
32.39 2.7642 72.3 (0,0,0,2)
34.76 2.5807 9.3 (2,1,-3,0)
34.76 2.5807 9.3 (3,-1,-2,0)
34.76 2.5807 9.3 (3,-2,-1,0)
35.02 2.5622 9.1 (1,0,-1,2)
35.02 2.5622 3.0 (0,1,-1,-2)
35.02 2.5622 3.0 (1,-1,0,-2)
35.02 2.5622 3.0 (1,-1,0,2)
38.50 2.3385 4.7 (2,1,-3,1)
38.50 2.3385 4.7 (2,1,-3,-1)
38.50 2.3385 7.0 (3,-1,-2,1)
38.50 2.3385 2.3 (1,-3,2,1)
38.50 2.3385 4.7 (3,-2,-1,-1)
38.50 2.3385 4.7 (3,-2,-1,1)
39.60 2.2760 1.2 (3,0,-3,0)
39.60 2.2760 1.2 (0,3,-3,0)
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Energy Properties

Formation Energy/atom
-0.21813
eV/atom
Energy/atom
-0.67738
eV/atom
Energy above Hull
0.0077
eV/atom
Uncorrected Energy
-43.5442
eV/atom
Volume/atom
37.20
ų
c/a Ratio
0.7012

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hg · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.636
Family
Binary Alloy
Matrix Element
Hg · 0.750

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1185577
Reference Citation

The crystal structure and related material properties of CsHg3 were obtained from the Materials Project database (MP-ID: mp-1185577, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_CsHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.88422551
_cell_length_b   7.88422510
_cell_length_c   5.52832702
_cell_angle_alpha   89.99998255
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99942447
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsHg3
_chemical_formula_sum   'Cs2 Hg6'
_cell_volume   297.60822403
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cs  Cs0  1  0.33333490  0.66666610  0.75000000  1.0
  Cs  Cs1  1  0.66666610  0.33333490  0.25000000  1.0
  Hg  Hg2  1  0.13721177  0.27442584  0.25000100  1.0
  Hg  Hg3  1  0.72557516  0.86278823  0.25000000  1.0
  Hg  Hg4  1  0.13721320  0.86278680  0.25000100  1.0
  Hg  Hg5  1  0.86278923  0.72557516  0.74999900  1.0
  Hg  Hg6  1  0.27442484  0.13721177  0.74999900  1.0
  Hg  Hg7  1  0.86278780  0.13721420  0.74999900  1.0
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