U2(Ni7B2)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-10130 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

U2(Ni7B2)3

MP-ID

mp-10130

Elements

Sites

Density

10.0537

g/cm³

Volume

292.92

Å³

Cell a

7.4546

Cell b

7.4546

Cell c

7.4546

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

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
16.82	5.2712	50.0	(1,1,0)
16.82	5.2712	100.0	(1,0,1)
23.87	3.7273	20.2	(1,2,1)
23.87	3.7273	20.2	(1,-1,0)
23.87	3.7273	20.2	(2,1,1)
23.87	3.7273	40.4	(0,1,-1)
23.87	3.7273	20.2	(1,0,-1)
29.35	3.0433	11.7	(0,2,0)
29.35	3.0433	5.9	(2,0,0)
29.35	3.0433	5.9	(0,0,2)
34.02	2.6356	1.9	(2,2,0)
38.18	2.3573	54.2	(2,3,1)
38.18	2.3573	54.2	(1,-2,-1)
38.18	2.3573	81.3	(2,-1,1)
38.18	2.3573	54.2	(1,2,3)
38.18	2.3573	27.1	(2,1,3)
38.18	2.3573	54.2	(2,1,-1)
41.98	2.1520	74.6	(1,3,0)
41.98	2.1519	24.9	(2,3,3)
41.98	2.1519	49.7	(1,-2,1)
41.98	2.1519	24.9	(3,0,1)
41.98	2.1519	49.7	(3,1,0)
41.98	2.1519	49.7	(1,0,3)
41.98	2.1519	24.9	(0,1,3)

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Energy Properties

Formation Energy/atom

-0.31964

eV/atom

Energy/atom

-6.66592

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.0101

eV/atom

Volume/atom

10.10

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0029

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.724

Element Family

3d-TM

Solute Fraction

0.276

Interstitial Fraction

0.207

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7441

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1867

J/mol·K

Ω Parameter

0.3787

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.728%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1509

smaller = more stable mixing

VEC

8.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.964

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6773

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadpflf aaadwncw aaaettxo aaafxbbq aaagizyt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10130

Reference Citation

The crystal structure and related material properties of U2(Ni7B2)3 were obtained from the Materials Project database (MP-ID: mp-10130, 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_U2(Ni7B2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.45454961
_cell_length_b   7.45455907
_cell_length_c   7.45454556
_cell_angle_alpha   59.99995221
_cell_angle_beta   59.99993646
_cell_angle_gamma   59.99996272
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U2(Ni7B2)3
_chemical_formula_sum   'U2 Ni21 B6'
_cell_volume   292.92002163
_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
  U  U0  1  0.75000202  0.74999725  0.75000103  1.0
  U  U1  1  0.24999804  0.25000215  0.24999920  1.0
  Ni  Ni2  1  0.34053770  0.99999720  0.65946620  1.0
  Ni  Ni3  1  0.84438551  0.38520581  0.38520287  1.0
  Ni  Ni4  1  0.61479805  0.61479559  0.61479642  1.0
  Ni  Ni5  1  0.99999783  0.34053873  -0.00000130  1.0
  Ni  Ni6  1  0.34053652  0.99999815  0.99999851  1.0
  Ni  Ni7  1  0.99999790  0.34053795  0.65946609  1.0
  Ni  Ni8  1  0.65946659  0.99999745  0.34053805  1.0
  Ni  Ni9  1  0.99999806  0.99999851  0.34053755  1.0
  Ni  Ni10  1  0.34053849  0.65946613  0.99999708  1.0
  Ni  Ni11  1  0.65946598  0.34053862  0.99999810  1.0
  Ni  Ni12  1  0.99999714  0.65946647  0.34053824  1.0
  Ni  Ni13  1  0.99999849  0.99999691  0.65946645  1.0
  Ni  Ni14  1  0.15560655  0.61479760  0.61479957  1.0
  Ni  Ni15  1  0.65946774  0.99999681  0.99999808  1.0
  Ni  Ni16  1  0.99999756  0.65946563  0.99999727  1.0
  Ni  Ni17  1  0.00000007  0.99999986  0.99999998  1.0
  Ni  Ni18  1  0.38520397  0.38520810  0.38520616  1.0
  Ni  Ni19  1  0.38520345  0.84438182  0.38520717  1.0
  Ni  Ni20  1  0.61480088  0.61479500  0.15560894  1.0
  Ni  Ni21  1  0.61479923  0.15560929  0.61479610  1.0
  Ni  Ni22  1  0.38520184  0.38520858  0.84438252  1.0
  B  B23  1  0.73456915  0.26543162  0.73456920  1.0
  B  B24  1  0.26542955  0.26543173  0.73457009  1.0
  B  B25  1  0.73457015  0.73456820  0.26543022  1.0
  B  B26  1  0.73456992  0.26543203  0.26542921  1.0
  B  B27  1  0.26543048  0.73456811  0.73457039  1.0
  B  B28  1  0.26543112  0.73456867  0.26543062  1.0

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