Yb2Co(CN)2

High-Entropy Materials HEA

MP-ID: mp-3247961 · Space group: Ibam (#72)

Materials Project API

Basic Information

Formula

Yb2Co(CN)2

MP-ID

mp-3247961

Elements

Sites

Density

9.1583

g/cm³

Volume

165.74

Å³

Cell a

6.4302

Cell b

6.4302

Cell c

6.4302

α Angle

135.79

β Angle

111.53

γ Angle

85.19

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
15.41	5.7485	17.8	(0,1,-1)
18.75	4.7335	1.6	(1,1,-1)
24.61	3.6175	15.0	(1,-1,1)
29.13	3.0653	99.5	(1,1,-2)
29.13	3.0653	99.5	(2,0,-1)
30.92	2.8925	100.0	(1,2,-2)
31.12	2.8742	7.5	(0,2,-2)
31.12	2.8742	7.5	(2,0,0)
32.31	2.7706	82.9	(0,1,-2)
32.31	2.7706	82.9	(1,-2,1)
37.16	2.4198	52.0	(1,-1,-1)
38.02	2.3667	28.6	(2,2,-2)
38.52	2.3370	60.5	(1,-2,2)
40.44	2.2303	23.0	(1,0,-2)
40.44	2.2303	23.0	(2,-1,-1)
41.93	2.1546	16.5	(2,0,-2)
42.35	2.1343	9.8	(1,2,-3)
42.35	2.1343	3.3	(3,0,-1)
44.41	2.0399	39.3	(2,2,-3)
45.08	2.0113	28.0	(0,0,2)
45.82	1.9805	19.4	(1,3,-3)
46.22	1.9640	1.8	(2,0,1)
47.45	1.9162	37.9	(0,3,-3)
49.09	1.8560	13.9	(2,1,-3)

Get direct link

Energy Properties

Formation Energy/atom

-0.72470

eV/atom

Energy/atom

-18.50255

eV/atom

Energy above Hull

0.0375

eV/atom

Uncorrected Energy

-18.5026

eV/atom

Volume/atom

11.84

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Yb · 0.286

Element Family

Lanthanide

Solute Fraction

0.714

Interstitial Fraction

0.571

High-Entropy Alloy Features

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

1.3904

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.156%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7724

smaller = more stable mixing

VEC

7.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.550

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcurp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247961

Reference Citation

The crystal structure and related material properties of Yb2Co(CN)2 were obtained from the Materials Project database (MP-ID: mp-3247961, 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_Yb2Co(CN)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43020586
_cell_length_b   6.43020625
_cell_length_c   6.43020677
_cell_angle_alpha   135.78851935
_cell_angle_beta   111.53119716
_cell_angle_gamma   85.19420039
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2Co(CN)2
_chemical_formula_sum   'Yb4 Co2 C4 N4'
_cell_volume   165.74031030
_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  0.19185537  0.35045947  0.84139490  1.0
  Yb  Yb1  1  0.80814463  0.64954053  0.15860510  1.0
  Yb  Yb2  1  0.50906458  0.85045947  0.65860510  1.0
  Yb  Yb3  1  0.49093542  0.14954053  0.34139490  1.0
  Co  Co4  1  0.00000000  0.25000000  0.25000000  1.0
  Co  Co5  1  0.00000000  0.75000000  0.75000000  1.0
  C  C6  1  0.90378003  0.07653999  0.82724004  1.0
  C  C7  1  0.09621997  0.92346001  0.17275996  1.0
  C  C8  1  0.24929895  0.57653999  0.67275996  1.0
  C  C9  1  0.75070105  0.42346001  0.32724004  1.0
  N  N10  1  0.78394412  0.12403064  0.65991448  1.0
  N  N11  1  0.21605588  0.87596936  0.34008552  1.0
  N  N12  1  0.46411616  0.62403064  0.84008552  1.0
  N  N13  1  0.53588384  0.37596936  0.15991448  1.0

Get direct link