Yb2Ru(CN)2

高熵材料 HEA

MP-ID: mp-3250293 · Space group: Ibam (#72)

Materials Project API

Basic Information

Formula

Yb2Ru(CN)2

MP-ID

mp-3250293

Elements

Sites

Density

9.2092

g/cm³

Volume

180.02

Å³

Cell a

6.5145

Cell b

6.5145

Cell c

6.5145

α Angle

133.54

β Angle

109.48

γ Angle

88.72

Space Group

Ibam

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
15.14	5.8521	1.2	(0,1,-1)
28.46	3.1366	54.5	(2,0,-1)
28.46	3.1366	54.5	(1,1,-2)
30.55	2.9261	16.1	(0,2,-2)
30.99	2.8855	67.7	(1,-2,1)
30.99	2.8855	67.7	(0,1,-2)
31.16	2.8702	100.0	(1,2,-2)
34.92	2.5692	29.6	(1,-1,-1)
37.14	2.4210	48.5	(1,-2,2)
38.26	2.3525	28.4	(2,-1,-1)
38.26	2.3525	28.4	(1,0,-2)
38.66	2.3289	9.4	(2,2,-2)
40.08	2.2497	22.3	(2,0,-2)
41.61	2.1704	2.8	(0,3,-2)
41.61	2.1704	1.4	(1,2,-3)
41.61	2.1704	1.4	(2,1,0)
42.62	2.1215	9.1	(2,-2,0)
42.62	2.1215	9.1	(0,0,2)
44.37	2.0416	20.8	(3,1,-2)
44.37	2.0416	6.9	(2,2,-1)
44.68	2.0284	6.1	(1,-3,2)
44.68	2.0284	3.1	(0,2,-3)
44.68	2.0284	3.1	(2,0,1)
45.83	1.9800	10.8	(1,3,-3)

Get direct link

Energy Properties

Formation Energy/atom

-0.68544

eV/atom

Energy/atom

-20.20477

eV/atom

Energy above Hull

0.1603

eV/atom

Uncorrected Energy

-20.2048

eV/atom

Volume/atom

12.86

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Yb · 0.286

Element Family

Lanthanide

Solute Fraction

0.714

Interstitial Fraction

0.571

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3518

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2387

J/mol·K

Ω Parameter

2.2888

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.167%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7627

smaller = more stable mixing

VEC

7.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.820

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcydh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250293

Reference Citation

The crystal structure and related material properties of Yb2Ru(CN)2 were obtained from the Materials Project database (MP-ID: mp-3250293, 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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Yb2Ru(CN)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51453702
_cell_length_b   6.51453709
_cell_length_c   6.51453604
_cell_angle_alpha   133.54459789
_cell_angle_beta   109.47959076
_cell_angle_gamma   88.71705527
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2Ru(CN)2
_chemical_formula_sum   'Yb4 Ru2 C4 N4'
_cell_volume   180.01973035
_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  0.20167586  0.34634302  0.85533384  1.0
  Yb  Yb1  1  0.79832414  0.65365698  0.14466616  1.0
  Yb  Yb2  1  0.49100818  0.84634102  0.64466616  1.0
  Yb  Yb3  1  0.50899182  0.15365898  0.35533384  1.0
  Ru  Ru4  1  0.00000000  0.25000000  0.25000000  1.0
  Ru  Ru5  1  0.00000000  0.75000000  0.75000000  1.0
  C  C6  1  0.89441692  0.07451483  0.81990309  1.0
  C  C7  1  0.10558308  0.92548517  0.18009691  1.0
  C  C8  1  0.25461075  0.57451383  0.68009691  1.0
  C  C9  1  0.74538925  0.42548617  0.31990309  1.0
  N  N10  1  0.78628295  0.12662418  0.65965978  1.0
  N  N11  1  0.21371705  0.87337582  0.34034022  1.0
  N  N12  1  0.46696540  0.62662418  0.84034022  1.0
  N  N13  1  0.53303460  0.37337582  0.15965978  1.0

Get direct link