LiYb5(OsN3)2

高熵材料 HEA

MP-ID: mp-3295832 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

LiYb5(OsN3)2

MP-ID

mp-3295832

Elements

Sites

Density

10.9759

g/cm³

Volume

202.22

Å³

Cell a

6.5386

Cell b

8.4393

Cell c

4.8535

α Angle

90.00

β Angle

90.00

γ Angle

130.97

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
13.71	6.4587	6.8	(1,-1,0)
13.90	6.3722	7.5	(0,1,0)
17.97	4.9370	12.9	(1,0,0)
18.28	4.8535	6.2	(0,0,1)
21.06	4.2193	1.6	(1,-2,0)
22.92	3.8800	13.0	(1,-1,1)
23.03	3.8611	13.1	(0,1,1)
25.74	3.4611	10.2	(1,0,1)
27.62	3.2293	8.7	(2,-2,0)
28.00	3.1861	7.6	(0,2,0)
28.02	3.1842	3.7	(1,-2,1)
28.98	3.0806	11.3	(2,-1,0)
29.26	3.0523	10.5	(1,1,0)
32.99	2.7150	7.9	(2,-3,0)
33.24	2.6955	6.0	(1,-3,0)
33.33	2.6886	95.3	(2,-2,1)
33.65	2.6635	100.0	(0,2,1)
34.48	2.6009	16.4	(2,-1,1)
34.72	2.5838	12.7	(1,1,1)
36.40	2.4685	33.6	(2,0,0)
37.05	2.4267	67.0	(0,0,2)
37.97	2.3695	20.4	(2,-3,1)
38.19	2.3565	17.9	(1,-3,1)
39.68	2.2717	1.1	(1,-1,2)

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Energy Properties

Formation Energy/atom

-1.16530

eV/atom

Energy/atom

-25.86363

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.8636

eV/atom

Volume/atom

14.44

Å³

c/a Ratio

0.7423

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0020

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.429

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1973

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9547

J/mol·K

Ω Parameter

0.3889

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.112%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9091

smaller = more stable mixing

VEC

8.357

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.638

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8637

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnmu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295832

Reference Citation

The crystal structure and related material properties of LiYb5(OsN3)2 were obtained from the Materials Project database (MP-ID: mp-3295832, 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_LiYb5(OsN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53855592
_cell_length_b   8.43928940
_cell_length_c   4.85345174
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   130.96890882
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYb5(OsN3)2
_chemical_formula_sum   'Li1 Yb5 Os2 N6'
_cell_volume   202.21950855
_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
  Li  Li0  1  0.17566501  0.11685606  0.75000000  1.0
  Yb  Yb1  1  0.76673950  0.59623198  0.75000000  1.0
  Yb  Yb2  1  0.75405271  0.16476591  0.75000000  1.0
  Yb  Yb3  1  0.79468624  0.89602475  0.25000000  1.0
  Yb  Yb4  1  0.23890033  0.39748336  0.25000000  1.0
  Yb  Yb5  1  0.23892896  0.83843421  0.25000000  1.0
  Os  Os6  1  0.63005997  0.31476838  0.25000000  1.0
  Os  Os7  1  0.38014679  0.68296227  0.75000000  1.0
  N  N8  1  0.25595340  0.12774927  0.25000000  1.0
  N  N9  1  0.75706533  0.59072800  0.25000000  1.0
  N  N10  1  0.75265129  0.16509058  0.25000000  1.0
  N  N11  1  0.76317501  0.88148358  0.75000000  1.0
  N  N12  1  0.24369740  0.40815153  0.75000000  1.0
  N  N13  1  0.24827806  0.81926912  0.75000000  1.0

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