Basic Information
Formula
Y4MoRu7
MP-ID
mp-3293565
Elements
3
Sites
12
Density
8.9213
g/cm³
Volume
215.74
ų
Cell a
5.4158
Å
Cell b
5.1633
Å
Cell c
9.0612
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
121.63
°
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 |
|---|---|---|---|
| 19.25 | 4.6112 | 10.6 | (1,-1,0) |
| 19.59 | 4.5306 | 10.1 | (0,0,2) |
| 20.20 | 4.3962 | 4.3 | (0,1,0) |
| 21.62 | 4.1097 | 3.6 | (1,-1,1) |
| 22.48 | 3.9553 | 2.5 | (0,1,1) |
| 33.08 | 2.7079 | 13.2 | (2,-1,0) |
| 34.81 | 2.5776 | 27.8 | (1,-2,0) |
| 35.53 | 2.5266 | 77.4 | (1,-1,3) |
| 36.08 | 2.4895 | 36.9 | (0,1,3) |
| 38.74 | 2.3244 | 56.1 | (2,-1,2) |
| 39.07 | 2.3056 | 4.9 | (2,-2,0) |
| 39.07 | 2.3056 | 4.9 | (2,0,0) |
| 39.79 | 2.2653 | 37.2 | (0,0,4) |
| 40.25 | 2.2404 | 94.3 | (1,-2,2) |
| 40.37 | 2.2344 | 100.0 | (2,-2,1) |
| 41.06 | 2.1981 | 5.0 | (0,2,0) |
| 42.31 | 2.1361 | 40.9 | (0,2,1) |
| 44.07 | 2.0548 | 23.8 | (2,-2,2) |
| 44.56 | 2.0332 | 16.5 | (1,-1,4) |
| 45.02 | 2.0137 | 8.7 | (0,1,4) |
| 45.89 | 1.9776 | 14.3 | (0,2,2) |
| 49.75 | 1.8327 | 8.2 | (2,-2,3) |
| 51.41 | 1.7773 | 2.9 | (0,2,3) |
| 51.69 | 1.7684 | 1.9 | (3,-2,0) |
Energy Properties
Formation Energy/atom
-0.31348
eV/atom
Energy/atom
-24.08833
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-24.0883
eV/atom
Volume/atom
17.98
ų
c/a Ratio
1.6731
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0215
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000100
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ru · 0.583
Element Family
N/A
Solute Fraction
0.417
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.589
Family
Ru-rich Multi-Component
Matrix Element
Ru · 0.583
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293565
Reference Citation
The crystal structure and related material properties of Y4MoRu7 were obtained from the Materials Project database (MP-ID: mp-3293565, 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_Y4MoRu7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41578531
_cell_length_b 5.16324828
_cell_length_c 9.06121904
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.63158427
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y4MoRu7
_chemical_formula_sum 'Y4 Mo1 Ru7'
_cell_volume 215.73672699
_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
Y Y0 1 0.33576298 0.67152597 0.43076791 1.0
Y Y1 1 0.67464740 0.34929380 0.56327739 1.0
Y Y2 1 0.67464740 0.34929380 0.93672261 1.0
Y Y3 1 0.33576298 0.67152597 0.06923209 1.0
Mo Mo4 1 0.15206002 0.30412004 0.75000000 1.0
Ru Ru5 1 0.17613658 0.82046892 0.75000000 1.0
Ru Ru6 1 0.33082559 0.16487013 0.25000000 1.0
Ru Ru7 1 0.82135710 0.64271420 0.25000000 1.0
Ru Ru8 1 0.64433334 0.82046892 0.75000000 1.0
Ru Ru9 1 0.01021203 0.02042406 0.00263519 1.0
Ru Ru10 1 0.83404454 0.16487013 0.25000000 1.0
Ru Ru11 1 0.01021203 0.02042406 0.49736481 1.0
