LaCo4B

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1095566 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

LaCo4B

MP-ID

mp-1095566

Elements

Sites

Density

8.2429

g/cm³

Volume

155.30

Å³

Cell a

5.1225

Cell b

5.1225

Cell c

6.8339

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
20.02	4.4363	7.9	(1,0,-1,0)
26.08	3.4169	1.9	(0,0,0,2)
33.09	2.7070	81.2	(1,0,-1,2)
35.03	2.5613	10.0	(1,1,-2,0)
35.03	2.5613	19.9	(2,-1,-1,0)
37.50	2.3984	3.8	(1,1,-2,1)
37.50	2.3984	7.7	(2,-1,-1,1)
39.56	2.2780	11.1	(0,0,0,3)
40.68	2.2181	51.9	(2,0,-2,0)
40.68	2.2181	26.0	(2,-2,0,0)
42.86	2.1098	8.6	(2,0,-2,1)
44.19	2.0494	100.0	(2,-1,-1,2)
44.72	2.0264	6.8	(1,0,-1,3)
48.96	1.8605	3.6	(2,0,-2,2)
53.65	1.7085	12.7	(0,0,0,4)
57.83	1.5943	3.4	(1,0,-1,4)
58.04	1.5892	5.9	(2,0,-2,3)
61.61	1.5053	8.9	(2,1,-3,2)
61.61	1.5053	17.8	(3,-1,-2,2)
62.84	1.4788	5.3	(3,0,-3,0)
64.47	1.4453	2.1	(3,0,-3,1)
65.70	1.4213	13.1	(2,-1,-1,4)
69.23	1.3571	24.7	(3,0,-3,2)
69.44	1.3535	15.2	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

-0.17807

eV/atom

Energy/atom

-15.18275

eV/atom

Energy above Hull

0.0197

eV/atom

Uncorrected Energy

-6.8828

eV/atom

Volume/atom

12.94

Å³

c/a Ratio

1.3341

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.5806

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.042370

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.3973

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.010%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3082

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.113

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.777

Family

Co-based Alloy

Matrix Element

Co · 0.667

Related Tasks

Related computation task IDs (5)

aaadnbut aaadrkpx aaaefxnv aaaetoip aaafcrul

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1095566

Reference Citation

The crystal structure and related material properties of LaCo4B were obtained from the Materials Project database (MP-ID: mp-1095566, 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_LaCo4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12253573
_cell_length_b   5.12253573
_cell_length_c   6.83388700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999656
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCo4B
_chemical_formula_sum   'La2 Co8 B2'
_cell_volume   155.29891922
_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
  La  La0  1  0.00000000  0.00000000  0.00000000  1.0
  La  La1  1  0.00000000  0.00000000  0.50000000  1.0
  Co  Co2  1  0.66666700  0.33333300  0.50000000  1.0
  Co  Co3  1  0.33333300  0.66666700  0.50000000  1.0
  Co  Co4  1  0.50000000  0.50000000  0.78960700  1.0
  Co  Co5  1  0.50000000  0.00000000  0.78960700  1.0
  Co  Co6  1  0.00000000  0.50000000  0.78960700  1.0
  Co  Co7  1  0.50000000  0.50000000  0.21039300  1.0
  Co  Co8  1  0.50000000  0.00000000  0.21039300  1.0
  Co  Co9  1  0.00000000  0.50000000  0.21039300  1.0
  B  B10  1  0.66666700  0.33333300  0.00000000  1.0
  B  B11  1  0.33333300  0.66666700  0.00000000  1.0

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