Yb2Os(CN)2

High-Entropy Materials HEA

MP-ID: mp-3246791 · Space group: Ibam (#72)

Materials Project API

Basic Information

Formula

Yb2Os(CN)2

MP-ID

mp-3246791

Elements

Sites

Density

10.7548

g/cm³

Volume

181.68

Å³

Cell a

6.5254

Cell b

6.5254

Cell c

6.5254

α Angle

133.33

β Angle

109.22

γ Angle

89.12

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
15.11	5.8652	26.8	(0,1,-1)
19.09	4.6492	12.4	(1,1,-1)
23.54	3.7793	8.2	(1,-1,1)
28.39	3.1438	66.0	(1,1,-2)
28.39	3.1438	66.0	(2,0,-1)
30.48	2.9326	53.6	(0,2,-2)
30.84	2.8990	86.2	(0,1,-2)
30.84	2.8990	86.2	(1,-2,1)
31.19	2.8677	99.6	(1,2,-2)
31.19	2.8677	99.6	(2,1,-1)
34.70	2.5850	18.9	(1,-1,-1)
36.96	2.4318	100.0	(1,-2,2)
38.04	2.3654	68.0	(1,0,-2)
38.04	2.3654	68.0	(2,-1,-1)
38.74	2.3246	3.3	(2,2,-2)
39.90	2.2593	27.5	(2,0,-2)
39.90	2.2593	27.5	(0,2,0)
41.53	2.1743	1.7	(1,2,-3)
41.53	2.1743	5.0	(2,1,0)
42.36	2.1336	21.3	(0,0,2)
42.36	2.1336	21.3	(2,-2,0)
44.38	2.0414	8.6	(2,2,-3)
44.38	2.0414	25.9	(3,1,-2)
44.50	2.0361	4.5	(0,2,-3)

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Energy Properties

Formation Energy/atom

-0.61632

eV/atom

Energy/atom

-24.07288

eV/atom

Energy above Hull

0.1459

eV/atom

Uncorrected Energy

-24.0729

eV/atom

Volume/atom

12.98

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

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

2.4373

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.180%

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

-8.743

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcsyp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246791

Reference Citation

The crystal structure and related material properties of Yb2Os(CN)2 were obtained from the Materials Project database (MP-ID: mp-3246791, 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_Yb2Os(CN)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52536654
_cell_length_b   6.52536681
_cell_length_c   6.52536791
_cell_angle_alpha   133.32522811
_cell_angle_beta   109.21613076
_cell_angle_gamma   89.12498467
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2Os(CN)2
_chemical_formula_sum   'Yb4 Os2 C4 N4'
_cell_volume   181.68042301
_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  0.20323494  0.34589616  0.85733779  1.0
  Yb  Yb1  1  0.79676506  0.65410384  0.14266221  1.0
  Yb  Yb2  1  0.48855737  0.84589616  0.64266221  1.0
  Yb  Yb3  1  0.51144263  0.15410384  0.35733779  1.0
  Os  Os4  1  0.00000000  0.25000000  0.25000000  1.0
  Os  Os5  1  0.00000000  0.75000000  0.75000000  1.0
  C  C6  1  0.89337576  0.07423749  0.81913728  1.0
  C  C7  1  0.10662424  0.92576251  0.18086272  1.0
  C  C8  1  0.25509921  0.57423749  0.68086272  1.0
  C  C9  1  0.74490079  0.42576251  0.31913728  1.0
  N  N10  1  0.78619740  0.12708728  0.65911112  1.0
  N  N11  1  0.21380260  0.87291272  0.34088888  1.0
  N  N12  1  0.46797815  0.62708728  0.84088888  1.0
  N  N13  1  0.53202185  0.37291272  0.15911112  1.0

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