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Ba2HfS4

Elasticity Data ELA

MP-ID: mp-9321 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba2HfS4
MP-ID
mp-9321
Elements
3
Sites
7
Density
4.9766
g/cm³
Volume
194.00
ų
Cell a
4.9472
Å
Cell b
4.9472
Å
Cell c
8.6639
Å
α Angle
106.59
°
β Angle
106.59
°
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
11.16 7.9265 64.8 (0,0,1)
18.79 4.7226 3.7 (1,0,0)
18.79 4.7225 3.7 (1,0,-1)
24.65 3.6116 98.3 (1,0,1)
24.65 3.6114 98.2 (1,0,-2)
25.46 3.4983 75.0 (1,-1,0)
25.46 3.4981 74.9 (1,1,-1)
33.57 2.6695 26.3 (1,0,2)
33.57 2.6694 26.3 (1,0,-3)
33.93 2.6422 40.2 (0,0,3)
34.19 2.6227 5.3 (1,1,1)
34.19 2.6227 10.5 (1,-1,2)
34.19 2.6226 5.3 (1,1,-3)
36.32 2.4736 100.0 (2,0,-1)
38.11 2.3613 6.6 (2,0,0)
38.11 2.3613 6.6 (2,0,-2)
42.89 2.1084 10.7 (1,1,2)
42.89 2.1084 21.5 (1,-1,3)
42.90 2.1083 10.7 (1,1,-4)
44.39 2.0408 21.2 (2,-1,1)
44.39 2.0408 21.2 (2,1,0)
44.39 2.0408 21.2 (2,-1,-2)
44.39 2.0407 21.2 (2,1,-3)
45.79 1.9816 12.4 (0,0,4)
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Energy Properties

Formation Energy/atom
-2.20833
eV/atom
Energy/atom
-6.54329
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.8027
eV/atom
Volume/atom
27.71
ų
c/a Ratio
1.7513

Electronic Properties

Metallic
Non-metal
Band Gap
0.865
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

KVRH
56.786
GPa
GVRH
30.354
GPa
Young's Modulus E
77.291
GPa
Poisson Ratio ν
0.273
Pugh Ratio K/G
1.871
Vickers Hardness Est.
4.077
GPa
Ductility
Brittle
Anisotropy
0.533
Lame λ
36.550
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5330
Homogeneous Poisson ν
0.2730
Debye Temperature
334.7
K
Sound Velocity
2,749.4
m/s
Homogeneity
0.2730

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-9321
Reference Citation

The crystal structure and related material properties of Ba2HfS4 were obtained from the Materials Project database (MP-ID: mp-9321, 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_Ba2HfS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94717783
_cell_length_b   4.94717791
_cell_length_c   8.66386342
_cell_angle_alpha   106.58585755
_cell_angle_beta   106.58585887
_cell_angle_gamma   90.00205759
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2HfS4
_chemical_formula_sum   'Ba2 Hf1 S4'
_cell_volume   193.99780296
_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  0.35778869  0.35778873  0.71560457  1.0
  Ba  Ba1  1  0.64221132  0.64221129  0.28439544  1.0
  Hf  Hf2  1  0.00000056  -0.00000052  -0.00000002  1.0
  S  S3  1  -0.00000016  0.50000024  -0.00000001  1.0
  S  S4  1  0.49999974  0.00000013  -0.00000000  1.0
  S  S5  1  0.83870201  0.83870214  0.67728256  1.0
  S  S6  1  0.16129785  0.16129799  0.32271746  1.0
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