Basic Information
Formula
Er(SiAu)2
MP-ID
mp-3147
Elements
3
Sites
5
Density
11.3271
g/cm³
Volume
90.51
ų
Cell a
4.2191
Å
Cell b
4.2191
Å
Cell c
5.8949
Å
α Angle
110.97
°
β Angle
110.97
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
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 |
|---|---|---|---|
| 17.44 | 5.0842 | 25.6 | (0,0,1) |
| 22.82 | 3.8970 | 16.9 | (1,0,-1) |
| 29.95 | 2.9834 | 9.0 | (1,1,-1) |
| 33.93 | 2.6424 | 16.5 | (1,0,-2) |
| 34.87 | 2.5731 | 33.3 | (1,1,-2) |
| 34.87 | 2.5731 | 100.0 | (1,1,0) |
| 35.31 | 2.5421 | 25.5 | (0,0,2) |
| 42.87 | 2.1096 | 22.1 | (0,2,-1) |
| 42.87 | 2.1096 | 22.1 | (2,0,-1) |
| 46.61 | 1.9485 | 4.5 | (0,2,-2) |
| 46.61 | 1.9485 | 4.5 | (2,0,-2) |
| 46.96 | 1.9349 | 3.6 | (1,1,-3) |
| 46.96 | 1.9349 | 10.9 | (1,1,1) |
| 49.11 | 1.8552 | 2.4 | (2,1,-2) |
| 49.11 | 1.8552 | 2.4 | (2,-1,-1) |
| 49.77 | 1.8320 | 7.1 | (1,0,-3) |
| 54.12 | 1.6948 | 2.0 | (0,0,3) |
| 55.76 | 1.6486 | 2.0 | (1,2,-3) |
| 55.76 | 1.6486 | 6.0 | (2,1,-3) |
| 56.70 | 1.6234 | 6.7 | (0,2,-3) |
| 56.70 | 1.6234 | 20.0 | (2,0,1) |
| 62.24 | 1.4917 | 7.4 | (2,2,-2) |
| 62.24 | 1.4917 | 7.4 | (2,-2,0) |
| 63.09 | 1.4736 | 21.4 | (1,1,-4) |
Energy Properties
Formation Energy/atom
-0.55901
eV/atom
Energy/atom
-31.08758
eV/atom
Energy above Hull
0.0199
eV/atom
Uncorrected Energy
-31.0876
eV/atom
Volume/atom
18.10
ų
c/a Ratio
1.3972
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
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.400
Element Family
N/A
Solute Fraction
0.600
Interstitial Fraction
0.400
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.428
Family
Si-rich Multi-Component
Matrix Element
Si · 0.400
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3147
Reference Citation
The crystal structure and related material properties of Er(SiAu)2 were obtained from the Materials Project database (MP-ID: mp-3147, 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_Er(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21913328
_cell_length_b 4.21913392
_cell_length_c 5.89491658
_cell_angle_alpha 110.96896201
_cell_angle_beta 110.96895605
_cell_angle_gamma 89.99998975
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(SiAu)2
_chemical_formula_sum 'Er1 Si2 Au2'
_cell_volume 90.50500227
_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
Er Er0 1 -0.00000000 0.00000000 -0.00000000 1.0
Si Si1 1 0.61142181 0.61142181 0.22284462 1.0
Si Si2 1 0.38857819 0.38857819 0.77715538 1.0
Au Au3 1 0.25000000 0.75000000 0.50000000 1.0
Au Au4 1 0.75000000 0.25000000 0.50000000 1.0
