Li2Co(BRu)2

High-Entropy Materials HEA

MP-ID: mp-3293890 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

Li2Co(BRu)2

MP-ID

mp-3293890

Elements

Sites

Density

6.8989

g/cm³

Volume

142.77

Å³

Cell a

2.8645

Cell b

5.7441

Cell c

8.6768

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

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
18.52	4.7897	22.3	(0,1,1)
20.47	4.3384	78.9	(0,0,2)
25.73	3.4619	33.3	(0,1,2)
31.22	2.8645	100.0	(1,0,0)
32.85	2.7266	84.5	(0,2,1)
34.73	2.5833	34.6	(0,1,3)
36.55	2.4584	5.3	(1,1,1)
37.56	2.3948	35.2	(0,2,2)
37.63	2.3905	30.6	(1,0,2)
40.89	2.2070	19.5	(1,1,2)
41.64	2.1692	25.2	(0,0,4)
44.45	2.0380	29.5	(0,2,3)
44.65	2.0293	28.9	(0,1,4)
44.68	2.0282	1.0	(1,2,0)
45.95	1.9750	87.6	(1,2,1)
47.39	1.9184	44.7	(1,1,3)
48.70	1.8697	13.6	(0,3,1)
49.62	1.8373	40.0	(1,2,2)
52.95	1.7293	28.1	(1,0,4)
55.32	1.6606	24.9	(1,2,3)
55.49	1.6559	19.7	(1,1,4)
57.75	1.5966	2.7	(0,3,3)
58.99	1.5657	9.7	(1,3,1)
62.54	1.4853	2.8	(0,2,5)

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Energy Properties

Formation Energy/atom

-0.24106

eV/atom

Energy/atom

-12.17670

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.1767

eV/atom

Volume/atom

10.20

Å³

c/a Ratio

3.0290

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.4294

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.286

Element Family

Alkali-AlkEarth

Solute Fraction

0.714

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3518

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2387

J/mol·K

Ω Parameter

0.3529

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.245%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5036

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-57.275

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkqc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293890

Reference Citation

The crystal structure and related material properties of Li2Co(BRu)2 were obtained from the Materials Project database (MP-ID: mp-3293890, 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_Li2Co(BRu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86453955
_cell_length_b   5.74410645
_cell_length_c   8.67681561
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Co(BRu)2
_chemical_formula_sum   'Li4 Co2 B4 Ru4'
_cell_volume   142.77023397
_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
  Li  Li0  1  0.50000000  0.32465600  0.06349043  1.0
  Li  Li1  1  0.50000000  0.67534400  0.93650957  1.0
  Li  Li2  1  0.50000000  0.17534400  0.56349043  1.0
  Li  Li3  1  0.50000000  0.82465600  0.43650957  1.0
  Co  Co4  1  0.00000000  0.50000000  0.50000000  1.0
  Co  Co5  1  0.00000000  0.00000000  0.00000000  1.0
  B  B6  1  0.50000000  0.06919036  0.83157195  1.0
  B  B7  1  0.50000000  0.56919036  0.66842805  1.0
  B  B8  1  0.50000000  0.43080964  0.33157195  1.0
  B  B9  1  0.50000000  0.93080964  0.16842805  1.0
  Ru  Ru10  1  0.00000000  0.34045617  0.78626937  1.0
  Ru  Ru11  1  0.00000000  0.15954383  0.28626937  1.0
  Ru  Ru12  1  0.00000000  0.65954383  0.21373063  1.0
  Ru  Ru13  1  0.00000000  0.84045617  0.71373063  1.0

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