LaNd4(B3Ru)2

High-Entropy Materials HEA

MP-ID: mp-3296017 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

LaNd4(B3Ru)2

MP-ID

mp-3296017

Elements

Sites

Density

7.4472

g/cm³

Volume

219.16

Å³

Cell a

5.5929

Cell b

5.5929

Cell c

8.7107

α Angle

71.27

β Angle

71.27

γ Angle

60.00

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
10.94	8.0901	1.3	(0,0,1)
21.97	4.0450	23.0	(0,0,2)
23.50	3.7854	1.2	(1,0,-1)
25.99	3.4286	5.6	(1,0,2)
25.99	3.4286	2.8	(1,1,-1)
31.74	2.8193	17.1	(1,1,3)
31.74	2.8193	8.6	(1,0,-2)
32.00	2.7965	100.0	(1,-1,0)
33.22	2.6967	3.3	(0,0,3)
34.90	2.5711	13.7	(1,0,3)
34.90	2.5711	6.9	(1,1,-2)
39.16	2.3003	21.3	(2,1,3)
39.16	2.3003	21.3	(2,1,-1)
41.68	2.1671	1.7	(2,2,3)
44.81	2.0225	6.2	(0,0,4)
45.70	1.9854	6.3	(2,0,3)
45.70	1.9854	3.1	(2,2,-1)
46.80	1.9412	5.8	(2,1,4)
46.80	1.9412	3.9	(1,-1,-3)
46.80	1.9412	1.9	(2,1,-2)
48.07	1.8927	2.7	(2,2,4)
48.07	1.8927	5.5	(2,0,-2)
52.53	1.7420	1.0	(1,1,5)
52.53	1.7420	2.0	(1,0,-4)

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Energy Properties

Formation Energy/atom

-0.51421

eV/atom

Energy/atom

-19.15605

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.1561

eV/atom

Volume/atom

16.86

Å³

c/a Ratio

1.5575

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.4999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002280

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.462

Element Family

Metalloid-Nonmetal

Solute Fraction

0.538

Interstitial Fraction

0.462

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2048

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0167

J/mol·K

Ω Parameter

0.6668

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.188%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4645

smaller = more stable mixing

VEC

3.769

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.684

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8691

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfntx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296017

Reference Citation

The crystal structure and related material properties of LaNd4(B3Ru)2 were obtained from the Materials Project database (MP-ID: mp-3296017, 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_LaNd4(B3Ru)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59292063
_cell_length_b   5.59292089
_cell_length_c   8.71067976
_cell_angle_alpha   71.27426716
_cell_angle_beta   71.27426415
_cell_angle_gamma   60.00000577
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNd4(B3Ru)2
_chemical_formula_sum   'La1 Nd4 B6 Ru2'
_cell_volume   219.15910015
_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
  La  La0  1  0.00000000  0.00000000  0.00000000  1.0
  Nd  Nd1  1  0.24979193  0.24979193  0.25062220  1.0
  Nd  Nd2  1  0.75020807  0.75020807  0.74937780  1.0
  Nd  Nd3  1  0.41691151  0.41691151  0.74926546  1.0
  Nd  Nd4  1  0.58308849  0.58308849  0.25073454  1.0
  B  B5  1  0.17082306  0.82917694  0.50000000  1.0
  B  B6  1  0.82917694  0.50000000  0.50000000  1.0
  B  B7  1  0.50000000  0.17082306  0.50000000  1.0
  B  B8  1  0.17082306  0.50000000  0.50000000  1.0
  B  B9  1  0.50000000  0.82917694  0.50000000  1.0
  B  B10  1  0.82917694  0.17082306  0.50000000  1.0
  Ru  Ru11  1  0.11433553  0.11433553  0.65699342  1.0
  Ru  Ru12  1  0.88566447  0.88566447  0.34300658  1.0

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