Na(YbB8)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296257 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Na(YbB8)3

MP-ID

mp-3296257

Elements

Sites

Density

4.7635

g/cm³

Volume

279.42

Å³

Cell a

7.1298

Cell b

7.1298

Cell c

5.8289

α Angle

90.00

β Angle

90.00

γ Angle

109.43

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

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
13.17	6.7236	22.3	(1,0,0)
15.20	5.8289	8.9	(0,0,1)
15.22	5.8201	8.8	(1,-1,0)
20.16	4.4043	20.4	(1,0,1)
21.58	4.1185	61.2	(1,-1,1)
21.58	4.1183	30.6	(1,1,0)
25.37	3.5101	7.0	(2,-1,0)
26.50	3.3635	4.9	(1,1,1)
26.51	3.3618	4.8	(2,0,0)
29.71	3.0070	5.5	(2,-1,1)
30.68	2.9144	25.1	(0,0,2)
30.70	2.9122	100.0	(2,0,1)
30.72	2.9101	24.9	(2,-2,0)
33.51	2.6740	4.9	(1,0,2)
33.54	2.6722	2.4	(2,1,0)
34.41	2.6060	2.5	(1,-1,2)
34.45	2.6036	2.5	(2,-2,1)
37.01	2.4291	4.5	(2,1,1)
37.82	2.3790	31.9	(1,1,2)
37.86	2.3766	31.8	(3,-1,0)
40.22	2.2423	4.2	(2,-1,2)
40.24	2.2412	1.1	(0,3,0)
40.24	2.2412	1.1	(3,0,0)
40.98	2.2021	3.1	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.35602

eV/atom

Energy/atom

-10.69405

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.6941

eV/atom

Volume/atom

9.98

Å³

c/a Ratio

0.8175

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

B · 0.857

Element Family

Metalloid-Nonmetal

Solute Fraction

0.143

Interstitial Fraction

0.857

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4905

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

4.0776

J/mol·K

Ω Parameter

3.3717

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.998%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3449

smaller = more stable mixing

VEC

4.107

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.593

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.624

Family

Interstitial Alloy

Matrix Element

B · 0.857

Related Tasks

Related computation task IDs (1)

aaahfodd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296257

Reference Citation

The crystal structure and related material properties of Na(YbB8)3 were obtained from the Materials Project database (MP-ID: mp-3296257, 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_Na(YbB8)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.12981346
_cell_length_b   7.12981410
_cell_length_c   5.82886459
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   109.43343935
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na(YbB8)3
_chemical_formula_sum   'Na1 Yb3 B24'
_cell_volume   279.42497582
_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
  Na  Na0  1  0.00000000  0.00000000  0.00000000  1.0
  Yb  Yb1  1  0.75304239  0.24695761  0.50000000  1.0
  Yb  Yb2  1  0.50000000  0.50000000  0.00000000  1.0
  Yb  Yb3  1  0.24695761  0.75304239  0.50000000  1.0
  B  B4  1  0.17602622  0.32597378  0.64983985  1.0
  B  B5  1  0.92442191  0.57445299  0.14976717  1.0
  B  B6  1  0.67402622  0.82397378  0.64983985  1.0
  B  B7  1  0.42554701  0.07557809  0.14976717  1.0
  B  B8  1  0.17602622  0.32597378  0.35016015  1.0
  B  B9  1  0.92442191  0.57445299  0.85023283  1.0
  B  B10  1  0.67402622  0.82397378  0.35016015  1.0
  B  B11  1  0.42554701  0.07557809  0.85023283  1.0
  B  B12  1  0.40034862  0.40034862  0.50000000  1.0
  B  B13  1  0.14904326  0.65077358  0.00000000  1.0
  B  B14  1  0.89944411  0.89944411  0.50000000  1.0
  B  B15  1  0.65077358  0.14904326  0.00000000  1.0
  B  B16  1  0.32597378  0.17602622  0.64983985  1.0
  B  B17  1  0.07557809  0.42554701  0.14976717  1.0
  B  B18  1  0.82397378  0.67402622  0.64983985  1.0
  B  B19  1  0.57445299  0.92442191  0.14976717  1.0
  B  B20  1  0.10055589  0.10055589  0.50000000  1.0
  B  B21  1  0.85095674  0.34922642  0.00000000  1.0
  B  B22  1  0.59965138  0.59965138  0.50000000  1.0
  B  B23  1  0.34922642  0.85095674  0.00000000  1.0
  B  B24  1  0.32597378  0.17602622  0.35016015  1.0
  B  B25  1  0.07557809  0.42554701  0.85023283  1.0
  B  B26  1  0.82397378  0.67402622  0.35016015  1.0
  B  B27  1  0.57445299  0.92442191  0.85023283  1.0

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