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Er3Ru2

传统材料 TRA

MP-ID: mp-31198 · Space group: P6_3/m (#176)

Materials Project API

Basic Information

Formula
Er3Ru2
MP-ID
mp-31198
Elements
2
Sites
10
Density
10.3069
g/cm³
Volume
226.82
ų
Cell a
7.5144
Å
Cell b
7.5144
Å
Cell c
4.6382
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/m
Point Group
6/m
Crystal System
Hexagonal
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)
2θd (Å)Ihkl
23.55 3.7771 1.7 (1,0,-1,1)
30.62 2.9195 100.0 (2,-1,-1,1)
33.65 2.6637 51.1 (2,0,-2,1)
36.53 2.4597 45.9 (3,-1,-2,0)
38.83 2.3191 17.3 (0,0,0,2)
41.33 2.1846 12.5 (1,0,-1,2)
41.56 2.1730 22.6 (3,-1,-2,1)
41.63 2.1692 36.0 (3,0,-3,0)
45.99 1.9735 10.2 (2,-1,-1,2)
48.19 1.8885 6.7 (2,0,-2,2)
50.57 1.8049 4.9 (4,-1,-3,0)
52.56 1.7412 1.1 (4,-2,-2,1)
52.56 1.7412 2.3 (2,2,-4,1)
54.37 1.6874 23.9 (3,-1,-2,2)
54.56 1.6820 7.1 (4,-1,-3,1)
56.57 1.6269 1.5 (4,0,-4,0)
58.24 1.5842 8.2 (3,0,-3,2)
60.29 1.5352 8.2 (4,0,-4,1)
62.18 1.4930 1.7 (5,-2,-3,0)
62.18 1.4930 3.3 (3,2,-5,0)
63.76 1.4598 1.7 (4,-2,-2,2)
65.26 1.4298 11.6 (2,-1,-1,3)
65.54 1.4244 10.9 (4,-1,-3,2)
65.70 1.4212 24.2 (5,-2,-3,1)
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Energy Properties

Formation Energy/atom
-0.31044
eV/atom
Energy/atom
-6.76083
eV/atom
Energy above Hull
0.0723
eV/atom
Uncorrected Energy
-30.8626
eV/atom
Volume/atom
22.68
ų
c/a Ratio
0.6173

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
Er · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.618
Family
Binary Alloy
Matrix Element
Er · 0.600

Related Tasks

Related computation task IDs (5)
aaadmzpi aaadsqim aaaelfzc aaaetznw aaafinnf

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-31198
Reference Citation

The crystal structure and related material properties of Er3Ru2 were obtained from the Materials Project database (MP-ID: mp-31198, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Er3Ru2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.51441263
_cell_length_b   7.51441248
_cell_length_c   4.63823702
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000127
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er3Ru2
_chemical_formula_sum   'Er6 Ru4'
_cell_volume   226.81597216
_cell_formula_units_Z   2
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  0.69494624  0.61584170  0.25000000  1.0
  Er  Er1  1  0.61584170  0.92089546  0.75000000  1.0
  Er  Er2  1  0.92089546  0.30505376  0.25000000  1.0
  Er  Er3  1  0.07910454  0.69494624  0.75000000  1.0
  Er  Er4  1  0.30505376  0.38415830  0.75000000  1.0
  Er  Er5  1  0.38415830  0.07910454  0.25000000  1.0
  Ru  Ru6  1  0.66666700  0.33333300  0.75000000  1.0
  Ru  Ru7  1  0.33333300  0.66666700  0.25000000  1.0
  Ru  Ru8  1  0.00000000  0.00000000  0.50000000  1.0
  Ru  Ru9  1  0.00000000  0.00000000  0.00000000  1.0
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