YU7(B6Mo)4

高熵材料 HEA

MP-ID: mp-3293346 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

YU7(B6Mo)4

MP-ID

mp-3293346

Elements

Sites

Density

10.1695

g/cm³

Volume

391.62

Å³

Cell a

3.6971

Cell b

9.3081

Cell c

11.3799

α Angle

89.95

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
7.77	11.3799	6.1	(0,0,1)
9.50	9.3081	4.2	(0,1,0)
12.28	7.2078	6.3	(0,1,1)
12.29	7.2021	12.6	(0,1,-1)
15.57	5.6899	5.9	(0,0,2)
18.27	4.8565	1.6	(0,1,2)
19.07	4.6541	5.2	(0,2,0)
20.61	4.3089	2.8	(0,2,1)
20.62	4.3065	5.3	(0,2,-1)
24.07	3.6971	100.0	(1,0,0)
24.70	3.6039	1.3	(0,2,2)
27.11	3.2896	2.4	(1,1,1)
27.11	3.2891	4.7	(1,1,-1)
28.80	3.1002	3.7	(1,0,2)
29.84	2.9941	25.4	(0,3,1)
29.85	2.9928	25.9	(0,3,-1)
30.39	2.9417	1.3	(1,1,2)
30.39	2.9415	22.2	(0,2,3)
30.41	2.9392	21.8	(0,2,-3)
30.89	2.8949	4.1	(1,2,0)
31.44	2.8450	27.2	(0,0,4)
31.89	2.8059	2.9	(1,2,1)
31.90	2.8052	4.8	(1,2,-1)
32.87	2.7250	7.3	(0,3,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.61204

eV/atom

Energy/atom

-24.51505

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.5151

eV/atom

Volume/atom

10.88

Å³

c/a Ratio

3.0781

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.3689

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.018820

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

0.9324

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7521

J/mol·K

Ω Parameter

1.0695

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.470%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2932

smaller = more stable mixing

VEC

3.414

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.026

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6726

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjve

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293346

Reference Citation

The crystal structure and related material properties of YU7(B6Mo)4 were obtained from the Materials Project database (MP-ID: mp-3293346, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_YU7(B6Mo)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.69710099
_cell_length_b   9.30811297
_cell_length_c   11.37986427
_cell_angle_alpha   89.95373813
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YU7(B6Mo)4
_chemical_formula_sum   'Y1 U7 B24 Mo4'
_cell_volume   391.61552488
_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
  Y  Y0  1  0.00000000  0.33603041  0.40735826  1.0
  U  U1  1  0.00000000  0.66328800  0.59186496  1.0
  U  U2  1  0.00000000  0.83831043  0.09322665  1.0
  U  U3  1  0.00000000  0.16137658  0.90723563  1.0
  U  U4  1  0.00000000  0.95670434  0.39456497  1.0
  U  U5  1  0.00000000  0.04454872  0.60492240  1.0
  U  U6  1  0.00000000  0.45674177  0.10490941  1.0
  U  U7  1  0.00000000  0.54313538  0.89451492  1.0
  B  B8  1  0.50000000  0.55268289  0.43209954  1.0
  B  B9  1  0.50000000  0.44972262  0.56937227  1.0
  B  B10  1  0.50000000  0.05005387  0.06780478  1.0
  B  B11  1  0.50000000  0.94955439  0.93135530  1.0
  B  B12  1  0.50000000  0.74361166  0.42488797  1.0
  B  B13  1  0.50000000  0.25628400  0.57614253  1.0
  B  B14  1  0.50000000  0.24278178  0.07529945  1.0
  B  B15  1  0.50000000  0.75734001  0.92473301  1.0
  B  B16  1  0.50000000  0.80497045  0.27475111  1.0
  B  B17  1  0.50000000  0.19525354  0.72529025  1.0
  B  B18  1  0.50000000  0.30334270  0.22408297  1.0
  B  B19  1  0.50000000  0.69579919  0.77498632  1.0
  B  B20  1  0.50000000  0.64611504  0.18824074  1.0
  B  B21  1  0.50000000  0.35326757  0.81224538  1.0
  B  B22  1  0.50000000  0.14479274  0.31179966  1.0
  B  B23  1  0.50000000  0.85389397  0.68756998  1.0
  B  B24  1  0.50000000  0.98783404  0.22000162  1.0
  B  B25  1  0.50000000  0.01189220  0.77958097  1.0
  B  B26  1  0.50000000  0.48916773  0.27976361  1.0
  B  B27  1  0.50000000  0.51221224  0.72020846  1.0
  B  B28  1  0.50000000  0.64391364  0.04004942  1.0
  B  B29  1  0.50000000  0.35608806  0.96015050  1.0
  B  B30  1  0.50000000  0.13975937  0.46093471  1.0
  B  B31  1  0.50000000  0.85839898  0.53976228  1.0
  Mo  Mo32  1  0.00000000  0.64941932  0.31949484  1.0
  Mo  Mo33  1  0.00000000  0.35361361  0.68321553  1.0
  Mo  Mo34  1  0.00000000  0.14361992  0.17845376  1.0
  Mo  Mo35  1  0.00000000  0.85447884  0.81912689  1.0

Get direct link