UCo4B

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1103581 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

UCo4B

MP-ID

mp-1103581

Elements

Sites

Density

11.3199

g/cm³

Volume

142.17

Å³

Cell a

4.8775

Cell b

4.8775

Cell c

6.9003

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
21.03	4.2241	46.3	(1,0,-1,0)
25.82	3.4502	10.4	(0,0,0,2)
33.54	2.6721	77.1	(1,0,-1,2)
33.54	2.6721	38.6	(1,-1,0,2)
36.86	2.4388	40.8	(2,-1,-1,0)
39.17	2.3001	6.5	(0,0,0,3)
39.18	2.2994	5.9	(2,-1,-1,1)
42.82	2.1120	46.2	(2,0,-2,0)
42.82	2.1120	23.1	(2,-2,0,0)
44.87	2.0200	3.9	(1,0,-1,3)
44.88	2.0195	2.8	(2,0,-2,1)
44.88	2.0195	1.4	(2,-2,0,1)
45.55	1.9915	100.0	(2,-1,-1,2)
53.09	1.7251	13.7	(0,0,0,4)
57.73	1.5970	11.0	(1,0,-1,4)
57.75	1.5965	5.2	(3,-1,-2,0)
57.75	1.5965	2.6	(3,-2,-1,0)
59.41	1.5557	3.1	(2,0,-2,3)
64.29	1.4489	12.4	(2,1,-3,2)
64.29	1.4489	24.7	(3,-1,-2,2)
66.38	1.4084	18.7	(2,-1,-1,4)
66.39	1.4080	5.1	(3,0,-3,0)
66.39	1.4080	2.5	(3,-3,0,0)
70.48	1.3361	20.1	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

-0.25972

eV/atom

Energy/atom

-8.01046

eV/atom

Energy above Hull

0.0287

eV/atom

Uncorrected Energy

-8.0105

eV/atom

Volume/atom

11.85

Å³

c/a Ratio

1.4147

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2688

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001890

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

0.6507

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.444%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2067

smaller = more stable mixing

VEC

7.800

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 (5)

aaadcnwa aaadmzat aaadspai aaaetxns aaafsdrv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1103581

Reference Citation

The crystal structure and related material properties of UCo4B were obtained from the Materials Project database (MP-ID: mp-1103581, 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_UCo4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87750951
_cell_length_b   4.87750951
_cell_length_c   6.90029500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999334
_symmetry_Int_Tables_number   1
_chemical_formula_structural   UCo4B
_chemical_formula_sum   'U2 Co8 B2'
_cell_volume   142.16561507
_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
  U  U0  1  0.00000000  0.00000000  0.00000000  1.0
  U  U1  1  0.00000000  0.00000000  0.50000000  1.0
  Co  Co2  1  0.66666700  0.33333300  0.00000000  1.0
  Co  Co3  1  0.33333300  0.66666700  0.00000000  1.0
  Co  Co4  1  0.50000000  0.50000000  0.71146000  1.0
  Co  Co5  1  0.50000000  0.00000000  0.71146000  1.0
  Co  Co6  1  0.00000000  0.50000000  0.71146000  1.0
  Co  Co7  1  0.50000000  0.50000000  0.28854000  1.0
  Co  Co8  1  0.50000000  0.00000000  0.28854000  1.0
  Co  Co9  1  0.00000000  0.50000000  0.28854000  1.0
  B  B10  1  0.66666700  0.33333300  0.50000000  1.0
  B  B11  1  0.33333300  0.66666700  0.50000000  1.0

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