Ba(AgS)2
Elasticity Data ELAMP-ID: mp-8579 · Space group: P-3m1 (#164)
Basic Information
Formula
Ba(AgS)2
MP-ID
mp-8579
Elements
3
Sites
5
Density
5.6962
g/cm³
Volume
121.62
ų
Cell a
4.3957
Å
Cell b
4.3957
Å
Cell c
7.2682
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.18 | 7.2682 | 1.8 | (0,0,0,1) |
| 24.50 | 3.6341 | 1.4 | (0,0,0,2) |
| 26.43 | 3.3722 | 100.0 | (1,0,-1,1) |
| 34.11 | 2.6286 | 62.9 | (1,0,-1,2) |
| 37.11 | 2.4227 | 12.0 | (0,0,0,3) |
| 41.07 | 2.1978 | 17.4 | (1,-2,1,0) |
| 41.07 | 2.1978 | 34.8 | (2,-1,-1,0) |
| 44.32 | 2.0439 | 18.2 | (1,0,-1,3) |
| 48.40 | 1.8806 | 1.1 | (2,-1,-1,2) |
| 49.50 | 1.8413 | 5.9 | (0,2,-2,1) |
| 49.50 | 1.8413 | 11.7 | (2,0,-2,1) |
| 54.42 | 1.6861 | 5.2 | (0,2,-2,2) |
| 54.42 | 1.6861 | 10.5 | (2,0,-2,2) |
| 56.09 | 1.6398 | 10.5 | (1,0,-1,4) |
| 56.54 | 1.6278 | 13.5 | (1,1,-2,3) |
| 56.54 | 1.6278 | 6.8 | (2,-1,-1,3) |
| 62.00 | 1.4967 | 2.1 | (0,2,-2,3) |
| 62.00 | 1.4967 | 4.2 | (2,0,-2,3) |
| 64.06 | 1.4536 | 1.9 | (0,0,0,5) |
| 66.21 | 1.4114 | 7.2 | (2,-3,1,1) |
| 66.21 | 1.4114 | 7.2 | (3,-1,-2,1) |
| 69.18 | 1.3580 | 4.8 | (1,0,-1,5) |
| 70.38 | 1.3378 | 7.1 | (2,-3,1,2) |
| 70.38 | 1.3378 | 7.1 | (3,-1,-2,2) |
Energy Properties
Formation Energy/atom
-1.06372
eV/atom
Energy/atom
-4.23965
eV/atom
Energy above Hull
0.0083
eV/atom
Uncorrected Energy
-18.0597
eV/atom
Volume/atom
24.32
ų
c/a Ratio
1.6535
Electronic Properties
Metallic
Non-metal
Band Gap
0.876
eV
Direct Gap
Yes
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
50.570
GPa
GVRH
20.189
GPa
Young's Modulus E
53.454
GPa
Poisson Ratio ν
0.324
Pugh Ratio K/G
2.505
Vickers Hardness Est.
0.962
GPa
Ductility
Brittle
Anisotropy
0.835
Lame λ
37.111
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ag · 0.400
Element Family
4d-TM
Solute Fraction
0.600
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.8350
Homogeneous Poisson ν
0.3240
Debye Temperature
247.5
K
Sound Velocity
2,109.3
m/s
Homogeneity
0.3240
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-8579
Reference Citation
The crystal structure and related material properties of Ba(AgS)2 were obtained from the Materials Project database (MP-ID: mp-8579, 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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Ba(AgS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39565241
_cell_length_b 4.39565314
_cell_length_c 7.26815684
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000256
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(AgS)2
_chemical_formula_sum 'Ba1 Ag2 S2'
_cell_volume 121.61906732
_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 -0.00000000 0.00000000 0.00000000 1.0
Ag Ag1 1 0.66666700 0.33333300 0.37456881 1.0
Ag Ag2 1 0.33333300 0.66666700 0.62543119 1.0
S S3 1 0.66666700 0.33333300 0.74216187 1.0
S S4 1 0.33333300 0.66666700 0.25783813 1.0
