PaNb2(Co3B2)3

高熵材料 HEA

MP-ID: mp-3295891 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

PaNb2(Co3B2)3

MP-ID

mp-3295891

Elements

Sites

Density

9.3754

g/cm³

Volume

179.26

Å³

Cell a

5.6607

Cell b

5.6607

Cell c

5.6607

α Angle

94.92

β Angle

94.92

γ Angle

94.92

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
15.78	5.6150	19.8	(1,0,0)
21.30	4.1708	27.9	(1,0,-1)
23.43	3.7964	16.7	(1,1,0)
26.62	3.3482	1.6	(1,1,-1)
34.35	2.6110	10.9	(2,0,-1)
37.12	2.4219	35.6	(0,2,1)
37.12	2.4219	71.1	(2,1,0)
37.34	2.4080	11.8	(2,-1,-1)
38.66	2.3290	1.4	(1,-2,-1)
38.66	2.3290	7.1	(2,1,-1)
43.39	2.0854	100.0	(2,0,-2)
46.45	1.9549	1.8	(2,1,-2)
47.92	1.8982	12.3	(2,2,0)
48.65	1.8717	58.7	(2,2,-1)
49.89	1.8278	4.3	(3,0,-1)
56.47	1.6295	1.8	(3,0,-2)
57.60	1.6002	6.2	(3,1,1)
58.55	1.5764	4.8	(3,-1,-2)
59.50	1.5536	3.7	(3,1,-2)
62.44	1.4874	7.5	(2,2,2)
65.44	1.4263	1.7	(3,-2,-2)
66.62	1.4038	2.5	(0,4,0)
66.62	1.4038	1.3	(4,0,0)
66.77	1.4010	5.0	(3,2,1)

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Energy Properties

Formation Energy/atom

-0.40580

eV/atom

Energy/atom

-16.48971

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.4897

eV/atom

Volume/atom

9.96

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1175

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2908

J/mol·K

Ω Parameter

0.4337

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.390%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1590

smaller = more stable mixing

VEC

6.412

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-44.444

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8061

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnpb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295891

Reference Citation

The crystal structure and related material properties of PaNb2(Co3B2)3 were obtained from the Materials Project database (MP-ID: mp-3295891, 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_PaNb2(Co3B2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66072172
_cell_length_b   5.66072176
_cell_length_c   5.66072171
_cell_angle_alpha   94.91946886
_cell_angle_beta   94.91947469
_cell_angle_gamma   94.91948140
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaNb2(Co3B2)3
_chemical_formula_sum   'Pa1 Nb2 Co9 B6'
_cell_volume   179.26306618
_cell_formula_units_Z   1
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
  Pa  Pa0  1  0.00000000  0.00000000  0.00000000  1.0
  Nb  Nb1  1  0.66007278  0.66007278  0.66007278  1.0
  Nb  Nb2  1  0.33992722  0.33992722  0.33992722  1.0
  Co  Co3  1  0.00000000  0.00000000  0.50000000  1.0
  Co  Co4  1  0.50000000  0.00000000  0.00000000  1.0
  Co  Co5  1  0.00000000  0.50000000  0.00000000  1.0
  Co  Co6  1  0.69337064  0.20245105  0.69337064  1.0
  Co  Co7  1  0.69337064  0.69337064  0.20245105  1.0
  Co  Co8  1  0.20245105  0.69337064  0.69337064  1.0
  Co  Co9  1  0.30662936  0.79754895  0.30662936  1.0
  Co  Co10  1  0.30662936  0.30662936  0.79754895  1.0
  Co  Co11  1  0.79754895  0.30662936  0.30662936  1.0
  B  B12  1  0.61958373  0.38041627  0.00000000  1.0
  B  B13  1  0.00000000  0.61958373  0.38041627  1.0
  B  B14  1  0.38041627  1.00000000  0.61958373  1.0
  B  B15  1  1.00000000  0.38041627  0.61958373  1.0
  B  B16  1  0.61958373  0.00000000  0.38041627  1.0
  B  B17  1  0.38041627  0.61958373  1.00000000  1.0

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