Basic Information
Formula
ThAg2
MP-ID
mp-309
Elements
2
Sites
3
Density
10.8149
g/cm³
Volume
68.75
ų
Cell a
4.8838
Å
Cell b
4.8838
Å
Cell c
3.3284
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
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 |
|---|---|---|---|
| 21.00 | 4.2295 | 11.6 | (1,-1,0,0) |
| 21.00 | 4.2295 | 5.8 | (1,0,-1,0) |
| 34.28 | 2.6156 | 100.0 | (1,0,-1,1) |
| 36.81 | 2.4419 | 49.1 | (1,1,-2,0) |
| 36.81 | 2.4419 | 24.5 | (2,-1,-1,0) |
| 42.76 | 2.1148 | 1.0 | (0,2,-2,0) |
| 42.76 | 2.1148 | 2.0 | (2,0,-2,0) |
| 51.18 | 1.7849 | 10.7 | (0,2,-2,1) |
| 51.18 | 1.7849 | 21.5 | (2,0,-2,1) |
| 55.19 | 1.6642 | 7.5 | (0,0,0,2) |
| 57.66 | 1.5986 | 1.4 | (2,-3,1,0) |
| 57.66 | 1.5986 | 1.4 | (3,-1,-2,0) |
| 59.71 | 1.5486 | 2.5 | (1,0,-1,2) |
| 64.69 | 1.4410 | 15.9 | (2,-3,1,1) |
| 64.69 | 1.4410 | 15.9 | (3,-1,-2,1) |
| 66.30 | 1.4098 | 4.3 | (0,3,-3,0) |
| 66.30 | 1.4098 | 4.3 | (3,-3,0,0) |
| 66.30 | 1.4098 | 4.3 | (3,0,-3,0) |
| 68.19 | 1.3752 | 7.9 | (1,-2,1,2) |
| 68.19 | 1.3752 | 15.8 | (2,-1,-1,2) |
| 72.24 | 1.3078 | 1.5 | (2,0,-2,2) |
| 78.31 | 1.2210 | 2.7 | (2,-4,2,0) |
| 78.31 | 1.2210 | 2.7 | (2,2,-4,0) |
| 78.31 | 1.2210 | 2.7 | (4,-2,-2,0) |
Energy Properties
Formation Energy/atom
-0.16586
eV/atom
Energy/atom
-4.53244
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-38.8957
eV/atom
Volume/atom
22.92
ų
c/a Ratio
0.6815
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
KVRH
83.938
GPa
GVRH
36.124
GPa
Young's Modulus E
94.776
GPa
Poisson Ratio ν
0.312
Pugh Ratio K/G
2.324
Vickers Hardness Est.
3.080
GPa
Ductility
Brittle
Anisotropy
0.128
Lame λ
59.855
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ag · 0.667
Element Family
4d-TM
Solute Fraction
0.333
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1280
Homogeneous Poisson ν
0.3120
Debye Temperature
273.3
K
Sound Velocity
2,044.5
m/s
Homogeneity
0.3120
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-309
Reference Citation
The crystal structure and related material properties of ThAg2 were obtained from the Materials Project database (MP-ID: mp-309, 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_ThAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88381550
_cell_length_b 4.88381658
_cell_length_c 3.32841518
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999973
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThAg2
_chemical_formula_sum 'Th1 Ag2'
_cell_volume 68.75221912
_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
Th Th0 1 -0.00000000 -0.00000000 -0.00000000 1.0
Ag Ag1 1 0.33333300 0.66666700 0.50000000 1.0
Ag Ag2 1 0.66666700 0.33333300 0.50000000 1.0
