YbPrHo3Ru2

高熵材料 HEA

MP-ID: mp-3295351 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

YbPrHo3Ru2

MP-ID

mp-3295351

Elements

Sites

Density

9.2570

g/cm³

Volume

362.67

Å³

Cell a

6.4141

Cell b

7.1867

Cell c

8.5577

α Angle

96.88

β Angle

112.01

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
14.92	5.9396	7.3	(1,0,0)
18.98	4.6761	2.2	(1,-1,0)
19.92	4.4571	21.4	(1,1,0)
22.60	3.9338	1.6	(0,0,2)
24.99	3.5633	4.4	(0,2,0)
26.09	3.4159	1.4	(0,2,-1)
26.33	3.3854	4.2	(1,1,1)
26.33	3.3854	4.2	(1,-1,-2)
27.82	3.2070	6.1	(2,0,-1)
28.58	3.1235	47.4	(1,2,-1)
28.81	3.0990	22.9	(0,2,1)
29.86	2.9919	20.8	(1,2,0)
30.57	2.9246	100.0	(2,1,-1)
31.63	2.8289	49.8	(0,2,-2)
31.67	2.8253	65.2	(1,0,2)
31.67	2.8253	65.2	(1,0,-3)
31.71	2.8217	55.3	(1,-2,1)
32.08	2.7900	40.3	(2,-1,0)
32.71	2.7374	31.8	(1,-1,2)
33.24	2.6950	68.5	(2,1,0)
34.19	2.6225	12.2	(0,0,3)
35.13	2.5546	50.7	(1,2,1)
35.51	2.5280	29.5	(1,1,2)
35.51	2.5279	29.5	(1,-1,-3)

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Energy Properties

Formation Energy/atom

-0.35116

eV/atom

Energy/atom

-31.12637

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.1264

eV/atom

Volume/atom

25.90

Å³

c/a Ratio

1.3342

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0061

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ho · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.971%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4615

smaller = more stable mixing

VEC

9.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmuh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295351

Reference Citation

The crystal structure and related material properties of YbPrHo3Ru2 were obtained from the Materials Project database (MP-ID: mp-3295351, 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…

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Raw CIF Data

# generated using pymatgen
data_YbPrHo3Ru2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41407218
_cell_length_b   7.18674234
_cell_length_c   8.55768536
_cell_angle_alpha   96.87575682
_cell_angle_beta   112.00917138
_cell_angle_gamma   89.99999917
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbPrHo3Ru2
_chemical_formula_sum   'Yb2 Pr2 Ho6 Ru4'
_cell_volume   362.66763964
_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
  Yb  Yb0  1  0.01382647  0.08475728  0.81038952  1.0
  Yb  Yb1  1  0.20343695  0.41524272  0.18961048  1.0
  Pr  Pr2  1  0.98227381  0.91661927  0.18930321  1.0
  Pr  Pr3  1  0.79297160  0.58338073  0.81069679  1.0
  Ho  Ho4  1  0.63320747  0.81284213  0.42944190  1.0
  Ho  Ho5  1  0.20376656  0.68715787  0.57055810  1.0
  Ho  Ho6  1  0.36977440  0.18833991  0.56984810  1.0
  Ho  Ho7  1  0.79992530  0.31166009  0.43015190  1.0
  Ho  Ho8  1  0.42525792  0.75000000  1.00000000  1.0
  Ho  Ho9  1  0.56230666  0.25000000  0.00000000  1.0
  Ru  Ru10  1  0.82012718  0.57295777  0.22360352  1.0
  Ru  Ru11  1  0.59652366  0.92704223  0.77639648  1.0
  Ru  Ru12  1  0.18104274  0.42708408  0.76548246  1.0
  Ru  Ru13  1  0.41556027  0.07291592  0.23451754  1.0

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