HoCo4B

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1103652 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

HoCo4B

MP-ID

mp-1103652

Elements

Sites

Density

9.2435

g/cm³

Volume

147.84

Å³

Cell a

4.9906

Cell b

4.9906

Cell c

6.8541

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
20.55	4.3220	18.0	(1,0,-1,0)
26.00	3.4271	3.9	(0,0,0,2)
33.37	2.6853	93.5	(1,0,-1,2)
35.99	2.4953	33.2	(2,-1,-1,0)
38.39	2.3448	9.1	(2,-1,-1,1)
39.44	2.2847	9.1	(0,0,0,3)
41.80	2.1610	73.9	(2,0,-2,0)
43.93	2.0610	6.5	(2,0,-2,1)
44.87	2.0199	5.5	(1,0,-1,3)
44.94	2.0172	100.0	(2,-1,-1,2)
53.48	1.7135	13.7	(0,0,0,4)
56.32	1.6336	3.1	(3,-1,-2,0)
57.89	1.5929	5.3	(1,0,-1,4)
58.82	1.5700	4.4	(2,0,-2,3)
63.04	1.4746	29.9	(3,-1,-2,2)
64.70	1.4407	6.0	(3,0,-3,0)
66.15	1.4125	14.6	(2,-1,-1,4)
66.30	1.4099	1.6	(3,0,-3,1)
70.08	1.3427	17.6	(2,0,-2,4)
70.92	1.3288	2.5	(3,-1,-2,3)
70.97	1.3281	24.4	(3,0,-3,2)
76.33	1.2477	20.3	(4,-2,-2,0)
79.83	1.2015	1.6	(2,-1,-1,5)
81.39	1.1824	2.9	(3,-1,-2,4)

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Energy Properties

Formation Energy/atom

-0.29235

eV/atom

Energy/atom

-6.92747

eV/atom

Energy above Hull

0.0126

eV/atom

Uncorrected Energy

-6.9275

eV/atom

Volume/atom

12.32

Å³

c/a Ratio

1.3734

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.3377

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.049630

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.167

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

0.6705

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.444%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2608

smaller = more stable mixing

VEC

8.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaaezonv aaaezoxv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1103652

Reference Citation

The crystal structure and related material properties of HoCo4B were obtained from the Materials Project database (MP-ID: mp-1103652, 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_HoCo4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99059384
_cell_length_b   4.99059384
_cell_length_c   6.85409500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999789
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoCo4B
_chemical_formula_sum   'Ho2 Co8 B2'
_cell_volume   147.83770535
_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
  Ho  Ho0  1  0.00000000  0.00000000  0.50000000  1.0
  Ho  Ho1  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co2  1  0.50000000  0.00000000  0.21222300  1.0
  Co  Co3  1  0.50000000  0.50000000  0.21222300  1.0
  Co  Co4  1  0.00000000  0.50000000  0.21222300  1.0
  Co  Co5  1  0.50000000  0.00000000  0.78777700  1.0
  Co  Co6  1  0.50000000  0.50000000  0.78777700  1.0
  Co  Co7  1  0.00000000  0.50000000  0.78777700  1.0
  Co  Co8  1  0.33333300  0.66666600  0.50000000  1.0
  Co  Co9  1  0.66666700  0.33333400  0.50000000  1.0
  B  B10  1  0.33333300  0.66666600  0.00000000  1.0
  B  B11  1  0.66666700  0.33333400  0.00000000  1.0

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