Be2Nb3Ru5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296458 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Be2Nb3Ru5

MP-ID

mp-3296458

Elements

Sites

Density

9.6580

g/cm³

Volume

275.82

Å³

Cell a

9.3756

Cell b

9.3756

Cell c

3.1378

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

Point Group

4/mmm

Crystal System

Tetragonal

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
13.36	6.6296	2.9	(1,1,0)
18.93	4.6878	1.1	(2,0,0)
26.90	3.3148	1.1	(2,2,0)
28.45	3.1378	10.3	(0,0,1)
31.55	2.8361	2.6	(1,1,1)
34.39	2.6075	1.8	(2,0,1)
34.49	2.6003	18.7	(3,2,0)
35.74	2.5122	58.5	(2,1,1)
38.40	2.3439	6.1	(4,0,0)
39.55	2.2787	26.5	(2,2,1)
39.64	2.2739	65.5	(4,1,0)
40.83	2.2099	9.9	(3,3,0)
41.92	2.1550	100.0	(3,1,1)
43.15	2.0965	35.6	(4,2,0)
45.29	2.0022	29.9	(3,2,1)
48.48	1.8778	3.7	(4,0,1)
49.50	1.8413	4.3	(4,1,1)
49.58	1.8387	1.1	(5,1,0)
52.50	1.7432	2.7	(4,2,1)
52.57	1.7410	1.4	(5,2,0)
55.44	1.6574	1.7	(4,4,0)
57.30	1.6079	7.0	(5,3,0)
58.86	1.5689	18.0	(0,0,2)
59.12	1.5626	1.4	(6,0,0)

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Energy Properties

Formation Energy/atom

-0.39519

eV/atom

Energy/atom

-21.39527

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.3953

eV/atom

Volume/atom

13.79

Å³

c/a Ratio

0.3347

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

Ru · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5605

J/mol·K

Ω Parameter

0.5206

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.863%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3062

smaller = more stable mixing

VEC

5.900

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.129

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9372

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.512

Family

Ru-rich Multi-Component

Matrix Element

Ru · 0.500

Related Tasks

Related computation task IDs (1)

aaahfokw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296458

Reference Citation

The crystal structure and related material properties of Be2Nb3Ru5 were obtained from the Materials Project database (MP-ID: mp-3296458, 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_Be2Nb3Ru5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.37561490
_cell_length_b   9.37561490
_cell_length_c   3.13775604
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2Nb3Ru5
_chemical_formula_sum   'Be4 Nb6 Ru10'
_cell_volume   275.81551695
_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
  Be  Be0  1  0.62139338  0.87860662  0.00000000  1.0
  Be  Be1  1  0.37860662  0.12139338  0.00000000  1.0
  Be  Be2  1  0.12139338  0.62139338  0.00000000  1.0
  Be  Be3  1  0.87860662  0.37860662  0.00000000  1.0
  Nb  Nb4  1  0.82609217  0.67390783  0.00000000  1.0
  Nb  Nb5  1  0.17390783  0.32609217  0.00000000  1.0
  Nb  Nb6  1  0.32609217  0.82609217  0.00000000  1.0
  Nb  Nb7  1  0.67390783  0.17390783  0.00000000  1.0
  Nb  Nb8  1  0.50000000  0.50000000  0.00000000  1.0
  Nb  Nb9  1  0.00000000  0.00000000  0.00000000  1.0
  Ru  Ru10  1  0.57447195  0.71106951  0.50000000  1.0
  Ru  Ru11  1  0.42552805  0.28893049  0.50000000  1.0
  Ru  Ru12  1  0.07447195  0.78893049  0.50000000  1.0
  Ru  Ru13  1  0.92552805  0.21106951  0.50000000  1.0
  Ru  Ru14  1  0.28893049  0.57447195  0.50000000  1.0
  Ru  Ru15  1  0.71106951  0.42552805  0.50000000  1.0
  Ru  Ru16  1  0.21106951  0.07447195  0.50000000  1.0
  Ru  Ru17  1  0.78893049  0.92552805  0.50000000  1.0
  Ru  Ru18  1  0.50000000  0.00000000  0.50000000  1.0
  Ru  Ru19  1  0.00000000  0.50000000  0.50000000  1.0

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