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Ba2Hg

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-8094 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba2Hg
MP-ID
mp-8094
Elements
2
Sites
3
Density
5.7474
g/cm³
Volume
137.31
ų
Cell a
4.2282
Å
Cell b
4.2282
Å
Cell c
8.2419
Å
α Angle
104.86
°
β Angle
104.86
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
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
11.52 7.6805 72.4 (0,0,1)
23.16 3.8402 1.9 (0,0,2)
27.36 3.2603 91.9 (1,0,1)
27.36 3.2603 91.9 (1,0,-2)
29.89 2.9898 100.0 (1,1,-1)
32.13 2.7861 13.8 (1,1,0)
32.13 2.7861 13.8 (1,-1,-1)
35.05 2.5602 8.3 (0,0,3)
36.14 2.4854 37.8 (1,0,2)
36.14 2.4854 37.8 (1,0,-3)
38.15 2.3591 1.3 (1,1,1)
42.77 2.1141 37.7 (2,0,-1)
44.45 2.0383 11.5 (2,0,0)
46.71 1.9446 3.7 (1,1,2)
46.71 1.9446 7.5 (1,-1,3)
46.71 1.9446 3.7 (1,1,-4)
47.34 1.9201 13.9 (0,0,4)
51.52 1.7738 16.2 (2,1,0)
51.52 1.7738 32.3 (1,2,0)
51.52 1.7738 16.2 (2,1,-3)
56.45 1.6301 2.1 (2,0,2)
56.45 1.6301 2.1 (0,2,2)
56.45 1.6301 4.3 (2,0,-4)
57.00 1.6156 8.0 (1,1,3)
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Energy Properties

Formation Energy/atom
-0.38199
eV/atom
Energy/atom
-1.76453
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-34.5006
eV/atom
Volume/atom
45.77
ų
c/a Ratio
1.9493

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0005
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
16.104
GPa
GVRH
9.961
GPa
Young's Modulus E
24.775
GPa
Poisson Ratio ν
0.244
Pugh Ratio K/G
1.617
Vickers Hardness Est.
1.375
GPa
Ductility
Ductile
Anisotropy
0.097
Lame λ
9.463
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.623
Family
Binary Alloy
Matrix Element
Ba · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0970
Homogeneous Poisson ν
0.2440
Debye Temperature
162.0
K
Sound Velocity
1,460.5
m/s
Homogeneity
0.2440

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-8094
Reference Citation

The crystal structure and related material properties of Ba2Hg were obtained from the Materials Project database (MP-ID: mp-8094, 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_Ba2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22818497
_cell_length_b   4.22818475
_cell_length_c   8.24185097
_cell_angle_alpha   104.86289068
_cell_angle_beta   104.86288228
_cell_angle_gamma   89.99999994
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Hg
_chemical_formula_sum   'Ba2 Hg1'
_cell_volume   137.30765120
_cell_formula_units_Z   1
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
  Ba  Ba0  1  0.37176541  0.37176541  0.74352982  1.0
  Ba  Ba1  1  0.62823459  0.62823459  0.25647018  1.0
  Hg  Hg2  1  0.00000000  -0.00000000  -0.00000000  1.0
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