Basic Information
Formula
ErRu3
MP-ID
mp-984705
Elements
2
Sites
4
Density
11.9161
g/cm³
Volume
65.56
ų
Cell a
4.9536
Å
Cell b
4.9536
Å
Cell c
4.9536
Å
α Angle
132.12
°
β Angle
132.12
°
γ Angle
70.04
°
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 13)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.91 | 4.0568 | 1.7 | (1,1,-1) |
| 24.72 | 3.6021 | 5.2 | (1,0,0) |
| 31.47 | 2.8426 | 1.5 | (0,0,1) |
| 38.68 | 2.3280 | 100.0 | (1,1,0) |
| 40.19 | 2.2440 | 1.6 | (2,1,-1) |
| 44.67 | 2.0284 | 16.6 | (2,2,-2) |
| 45.11 | 2.0100 | 32.2 | (1,-1,1) |
| 52.11 | 1.7552 | 1.5 | (1,0,1) |
| 65.36 | 1.4278 | 21.0 | (3,1,-1) |
| 65.70 | 1.4213 | 10.3 | (0,0,2) |
| 78.29 | 1.2211 | 12.4 | (3,3,-2) |
| 78.92 | 1.2131 | 24.4 | (2,0,1) |
| 82.95 | 1.1640 | 10.8 | (2,2,0) |
Energy Properties
Formation Energy/atom
0.12980
eV/atom
Energy/atom
-7.96793
eV/atom
Energy above Hull
0.4018
eV/atom
Uncorrected Energy
-7.9679
eV/atom
Volume/atom
16.39
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.4323
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.006590
μB/ų
Elastic Properties
KVRH
181.137
GPa
GVRH
33.566
GPa
Young's Modulus E
94.840
GPa
Poisson Ratio ν
0.413
Pugh Ratio K/G
5.396
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
6.751
Lame λ
158.760
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ru · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.441
Family
Binary Alloy
Matrix Element
Ru · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-984705
Reference Citation
The crystal structure and related material properties of ErRu3 were obtained from the Materials Project database (MP-ID: mp-984705, 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_ErRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95359966
_cell_length_b 4.95359966
_cell_length_c 4.95359966
_cell_angle_alpha 132.12137866
_cell_angle_beta 132.12137866
_cell_angle_gamma 70.03738992
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErRu3
_chemical_formula_sum 'Er1 Ru3'
_cell_volume 65.56094231
_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
Ru Ru1 1 0.75000000 0.25000000 0.50000000 1.0
Ru Ru2 1 0.25000000 0.75000000 0.50000000 1.0
Ru Ru3 1 0.50000000 0.50000000 0.00000000 1.0
