Basic Information
Formula
CaThAu2
MP-ID
mp-3251683
Elements
3
Sites
4
Density
10.8352
g/cm³
Volume
102.07
ų
Cell a
5.9945
Å
Cell b
5.9945
Å
Cell c
4.7161
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
142.96
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 15.59 | 5.6841 | 35.2 | (1,-1,0) |
| 18.82 | 4.7161 | 14.6 | (0,0,1) |
| 24.53 | 3.6295 | 4.4 | (1,-1,1) |
| 24.66 | 3.6107 | 20.3 | (1,0,0) |
| 31.20 | 2.8669 | 100.0 | (1,0,1) |
| 31.48 | 2.8421 | 35.0 | (2,-2,0) |
| 33.36 | 2.6860 | 9.2 | (2,-1,0) |
| 36.93 | 2.4342 | 28.8 | (2,-2,1) |
| 38.17 | 2.3580 | 35.0 | (0,0,2) |
| 38.57 | 2.3340 | 99.3 | (2,-1,1) |
| 41.46 | 2.1781 | 6.7 | (1,-1,2) |
| 45.97 | 1.9743 | 8.3 | (1,0,2) |
| 46.52 | 1.9521 | 7.9 | (3,-2,0) |
| 47.77 | 1.9039 | 18.6 | (1,1,0) |
| 48.02 | 1.8947 | 5.1 | (3,-3,0) |
| 50.28 | 1.8147 | 19.2 | (2,-2,2) |
| 50.56 | 1.8053 | 3.9 | (2,0,0) |
| 50.61 | 1.8037 | 3.2 | (3,-2,1) |
| 51.58 | 1.7721 | 5.5 | (2,-1,2) |
| 51.78 | 1.7655 | 2.3 | (1,1,1) |
| 52.02 | 1.7581 | 1.6 | (3,-3,1) |
| 54.42 | 1.6860 | 1.1 | (2,0,1) |
| 58.34 | 1.5818 | 12.3 | (3,-1,0) |
| 61.69 | 1.5037 | 6.9 | (3,-2,2) |
Energy Properties
Formation Energy/atom
-0.78791
eV/atom
Energy/atom
-46.20878
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-46.2088
eV/atom
Volume/atom
25.52
ų
c/a Ratio
0.7867
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Au · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.634
Family
Au-rich Multi-Component
Matrix Element
Au · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3251683
Reference Citation
The crystal structure and related material properties of CaThAu2 were obtained from the Materials Project database (MP-ID: mp-3251683, 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_CaThAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99449004
_cell_length_b 5.99449000
_cell_length_c 4.71607023
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 142.96319040
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaThAu2
_chemical_formula_sum 'Ca1 Th1 Au2'
_cell_volume 102.07462321
_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
Ca Ca0 1 0.86196777 0.13803223 0.25000000 1.0
Th Th1 1 0.13448833 0.86551167 0.75000000 1.0
Au Au2 1 0.41169189 0.58830811 0.75000000 1.0
Au Au3 1 0.59185201 0.40814799 0.25000000 1.0
