Rb(NdB8)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296221 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Rb(NdB8)3

MP-ID

mp-3296221

Elements

Sites

Density

4.4915

g/cm³

Volume

287.51

Å³

Cell a

7.1901

Cell b

7.1901

Cell c

5.8937

α Angle

90.00

β Angle

90.00

γ Angle

109.33

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
13.05	6.7846	3.4	(1,0,0)
15.03	5.8937	1.4	(0,0,1)
15.10	5.8657	1.4	(1,-1,0)
19.96	4.4493	3.6	(1,0,1)
21.37	4.1582	30.0	(1,1,0)
21.37	4.1575	59.9	(1,-1,1)
25.17	3.5388	1.4	(2,-1,0)
30.33	2.9468	25.2	(0,0,2)
30.40	2.9401	100.0	(2,0,1)
30.48	2.9329	24.7	(2,-2,0)
37.40	2.4043	31.7	(1,1,2)
37.53	2.3967	15.7	(1,-3,0)
37.53	2.3967	15.7	(3,-1,0)
43.53	2.0791	10.8	(2,2,0)
43.54	2.0788	21.5	(2,-2,2)
48.89	1.8629	12.3	(1,-1,3)
48.98	1.8596	24.5	(3,1,1)
48.99	1.8594	12.2	(1,-3,2)
48.99	1.8594	12.2	(3,-1,2)
49.09	1.8558	12.1	(3,-3,1)
53.93	1.7001	13.0	(2,0,3)
53.97	1.6988	6.5	(2,2,2)
54.07	1.6962	3.2	(0,4,0)
54.07	1.6962	3.2	(4,0,0)

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Energy Properties

Formation Energy/atom

-0.46383

eV/atom

Energy/atom

-10.41017

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.4102

eV/atom

Volume/atom

10.27

Å³

c/a Ratio

0.8197

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

0.9315

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.539%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3469

smaller = more stable mixing

VEC

2.929

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.470

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.684

Family

Interstitial Alloy

Matrix Element

B · 0.857

Related Tasks

Related computation task IDs (1)

aaahfobt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296221

Reference Citation

The crystal structure and related material properties of Rb(NdB8)3 were obtained from the Materials Project database (MP-ID: mp-3296221, 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_Rb(NdB8)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.19011931
_cell_length_b   7.19011998
_cell_length_c   5.89366525
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   109.33413179
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb(NdB8)3
_chemical_formula_sum   'Rb1 Nd3 B24'
_cell_volume   287.50633815
_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
  Rb  Rb0  1  0.00000000  0.00000000  0.00000000  1.0
  Nd  Nd1  1  0.75280608  0.24719392  0.50000000  1.0
  Nd  Nd2  1  0.50000000  0.50000000  0.00000000  1.0
  Nd  Nd3  1  0.24719392  0.75280608  0.50000000  1.0
  B  B4  1  0.17716676  0.32643698  0.64961016  1.0
  B  B5  1  0.92366128  0.57381167  0.14855237  1.0
  B  B6  1  0.67356302  0.82283324  0.64961016  1.0
  B  B7  1  0.42618833  0.07633872  0.14855237  1.0
  B  B8  1  0.17716676  0.32643698  0.35038984  1.0
  B  B9  1  0.92366128  0.57381167  0.85144763  1.0
  B  B10  1  0.67356302  0.82283324  0.35038984  1.0
  B  B11  1  0.42618833  0.07633872  0.85144763  1.0
  B  B12  1  0.40047720  0.40047720  0.50000000  1.0
  B  B13  1  0.14799023  0.65095780  0.00000000  1.0
  B  B14  1  0.89826238  0.89826238  0.50000000  1.0
  B  B15  1  0.65095780  0.14798923  0.00000000  1.0
  B  B16  1  0.32643698  0.17716676  0.64961016  1.0
  B  B17  1  0.07633872  0.42618833  0.14855237  1.0
  B  B18  1  0.82283324  0.67356302  0.64961016  1.0
  B  B19  1  0.57381167  0.92366128  0.14855237  1.0
  B  B20  1  0.10173762  0.10173762  0.50000000  1.0
  B  B21  1  0.85200977  0.34904220  0.00000000  1.0
  B  B22  1  0.59952280  0.59952280  0.50000000  1.0
  B  B23  1  0.34904220  0.85201077  0.00000000  1.0
  B  B24  1  0.32643698  0.17716676  0.35038984  1.0
  B  B25  1  0.07633872  0.42618833  0.85144763  1.0
  B  B26  1  0.82283324  0.67356302  0.35038984  1.0
  B  B27  1  0.57381167  0.92366128  0.85144763  1.0

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