U8Re3B24W

高熵材料 HEA

MP-ID: mp-3293777 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

U8Re3B24W

MP-ID

mp-3293777

Elements

Sites

Density

12.4340

g/cm³

Volume

388.11

Å³

Cell a

3.6673

Cell b

9.2977

Cell c

11.3826

α Angle

89.96

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
24.27	3.6673	100.0	(1,0,0)
29.87	2.9909	24.1	(0,3,1)
29.88	2.9898	24.2	(0,3,-1)
30.40	2.9405	19.8	(0,2,3)
30.42	2.9384	19.6	(0,2,-3)
31.44	2.8456	21.4	(0,0,4)
32.90	2.7227	4.8	(0,3,2)
32.91	2.7216	8.2	(0,1,4)
32.92	2.7210	4.9	(0,3,-2)
32.92	2.7205	8.3	(0,1,-4)
37.46	2.4011	6.4	(0,3,3)
37.48	2.3994	6.2	(0,3,-3)
38.74	2.3244	3.0	(0,4,0)
38.85	2.3178	28.6	(1,3,1)
38.86	2.3173	28.7	(1,3,-1)
39.27	2.2941	23.5	(1,2,3)
39.29	2.2931	23.3	(1,2,-3)
40.11	2.2482	25.7	(1,0,4)
40.80	2.2116	2.7	(0,1,5)
40.82	2.2108	2.8	(0,1,-5)
41.30	2.1861	6.1	(1,3,2)
41.31	2.1855	9.9	(1,1,4)
41.32	2.1852	6.1	(1,3,-2)
41.32	2.1849	10.1	(1,1,-4)

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Energy Properties

Formation Energy/atom

-0.59371

eV/atom

Energy/atom

-29.05062

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.0506

eV/atom

Volume/atom

10.78

Å³

c/a Ratio

3.1038

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.7371

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.017360

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9112

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5754

J/mol·K

Ω Parameter

3.1073

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.243%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2810

smaller = more stable mixing

VEC

3.536

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.532

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6573

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfklt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293777

Reference Citation

The crystal structure and related material properties of U8Re3B24W were obtained from the Materials Project database (MP-ID: mp-3293777, 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_U8Re3B24W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66725975
_cell_length_b   9.29772522
_cell_length_c   11.38254528
_cell_angle_alpha   89.95894037
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U8Re3B24W
_chemical_formula_sum   'U8 Re3 B24 W1'
_cell_volume   388.11252060
_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  0.00000000  0.33759847  0.40592010  1.0
  U  U1  1  0.00000000  0.66146792  0.59084143  1.0
  U  U2  1  0.00000000  0.83756795  0.09299350  1.0
  U  U3  1  0.00000000  0.16089974  0.90698897  1.0
  U  U4  1  0.00000000  0.95660131  0.39758691  1.0
  U  U5  1  0.00000000  0.04363208  0.60415225  1.0
  U  U6  1  0.00000000  0.45816700  0.10301577  1.0
  U  U7  1  0.00000000  0.54365136  0.89687983  1.0
  Re  Re8  1  0.00000000  0.35422353  0.68105658  1.0
  Re  Re9  1  0.00000000  0.14511568  0.18043766  1.0
  Re  Re10  1  0.00000000  0.85410266  0.81996957  1.0
  B  B11  1  0.50000000  0.55037754  0.43244349  1.0
  B  B12  1  0.50000000  0.44826293  0.56874378  1.0
  B  B13  1  0.50000000  0.05116803  0.06844510  1.0
  B  B14  1  0.50000000  0.94942462  0.93153897  1.0
  B  B15  1  0.50000000  0.74363693  0.42482979  1.0
  B  B16  1  0.50000000  0.25712549  0.57656716  1.0
  B  B17  1  0.50000000  0.24279405  0.07617089  1.0
  B  B18  1  0.50000000  0.75772461  0.92335480  1.0
  B  B19  1  0.50000000  0.80493363  0.27455128  1.0
  B  B20  1  0.50000000  0.19587430  0.72551060  1.0
  B  B21  1  0.50000000  0.30318622  0.22502553  1.0
  B  B22  1  0.50000000  0.69604217  0.77449937  1.0
  B  B23  1  0.50000000  0.64719350  0.18742877  1.0
  B  B24  1  0.50000000  0.35328260  0.81191739  1.0
  B  B25  1  0.50000000  0.14608621  0.31149916  1.0
  B  B26  1  0.50000000  0.85331636  0.68846369  1.0
  B  B27  1  0.50000000  0.98871937  0.21967272  1.0
  B  B28  1  0.50000000  0.01190567  0.78026461  1.0
  B  B29  1  0.50000000  0.48694541  0.27970532  1.0
  B  B30  1  0.50000000  0.51143495  0.71956466  1.0
  B  B31  1  0.50000000  0.64398665  0.03909197  1.0
  B  B32  1  0.50000000  0.35561941  0.96000139  1.0
  B  B33  1  0.50000000  0.14443853  0.46023509  1.0
  B  B34  1  0.50000000  0.85766252  0.54040218  1.0
  W  W35  1  0.00000000  0.64582963  0.32022774  1.0

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