GdCoNi3B

高熵材料 HEA

MP-ID: mp-1102353 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

GdCoNi3B

MP-ID

mp-1102353

Elements

Sites

Density

8.9064

g/cm³

Volume

150.30

Å³

Cell a

5.0013

Cell b

5.0013

Cell c

6.9386

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
20.51	4.3313	4.3	(1,-1,0,0)
20.51	4.3313	8.6	(1,0,-1,0)
25.68	3.4693	3.1	(0,0,0,2)
33.08	2.7077	91.4	(1,0,-1,2)
35.91	2.5007	20.2	(2,-1,-1,0)
35.91	2.5007	10.1	(1,1,-2,0)
38.26	2.3525	10.2	(2,-1,-1,1)
38.94	2.3129	12.1	(0,0,0,3)
41.71	2.1656	77.6	(2,0,-2,0)
43.79	2.0673	8.4	(2,0,-2,1)
44.40	2.0402	7.1	(1,0,-1,3)
44.67	2.0286	100.0	(2,-1,-1,2)
49.62	1.8371	1.2	(2,0,-2,2)
52.77	1.7346	12.8	(0,0,0,4)
56.19	1.6371	1.1	(3,-2,-1,0)
56.19	1.6371	1.1	(3,-1,-2,0)
57.21	1.6103	5.3	(1,0,-1,4)
58.38	1.5808	6.9	(2,0,-2,3)
62.76	1.4805	28.9	(3,-1,-2,2)
64.55	1.4438	3.6	(3,-3,0,0)
64.55	1.4438	1.8	(3,0,-3,0)
65.49	1.4253	14.9	(2,-1,-1,4)
66.11	1.4135	1.2	(3,-3,0,1)
67.50	1.3877	1.0	(0,0,0,5)

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Energy Properties

Formation Energy/atom

0.48484

eV/atom

Energy/atom

-7.05339

eV/atom

Energy above Hull

0.9103

eV/atom

Uncorrected Energy

-7.0534

eV/atom

Volume/atom

12.53

Å³

c/a Ratio

1.3874

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.6763

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.011150

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.167

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

0.4998

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.709%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2769

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.496

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeiwdd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1102353

Reference Citation

The crystal structure and related material properties of GdCoNi3B were obtained from the Materials Project database (MP-ID: mp-1102353, 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_GdCoNi3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.00129100
_cell_length_b   5.00129120
_cell_length_c   6.93855300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000529
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdCoNi3B
_chemical_formula_sum   'Gd2 Co2 Ni6 B2'
_cell_volume   150.30166281
_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
  Gd  Gd0  1  0.00000000  0.00000000  0.00000000  1.0
  Gd  Gd1  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
  Ni  Ni4  1  0.50000000  0.50000000  0.70714300  1.0
  Ni  Ni5  1  0.50000000  0.00000000  0.70714300  1.0
  Ni  Ni6  1  0.00000000  0.50000000  0.70714300  1.0
  Ni  Ni7  1  0.50000000  0.50000000  0.29285700  1.0
  Ni  Ni8  1  0.50000000  0.00000000  0.29285700  1.0
  Ni  Ni9  1  0.00000000  0.50000000  0.29285700  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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