Y4MoRu7

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293565 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Y4MoRu7

MP-ID

mp-3293565

Elements

Sites

Density

8.9213

g/cm³

Volume

215.74

Å³

Cell a

5.4158

Cell b

5.1633

Cell c

9.0612

α Angle

90.00

β Angle

90.00

γ Angle

121.63

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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)

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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

Å³

c/a Ratio

1.6731

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0215

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ru · 0.583

Element Family

4d-TM

Solute Fraction

0.417

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8877

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3803

J/mol·K

Ω Parameter

0.4340

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.312%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4597

smaller = more stable mixing

VEC

6.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.167

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8080

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkdp

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

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