U5(B12Mo5)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-662590 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

U5(B12Mo5)2

MP-ID

mp-662590

Elements

Sites

Density

9.7927

g/cm³

Volume

816.98

Å³

Cell a

3.0994

Cell b

14.6497

Cell c

17.9933

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmn

Point Group

mmm

Crystal System

Orthorhombic

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
12.08	7.3249	5.8	(0,2,0)
13.05	6.7842	1.1	(0,2,1)
15.60	5.6803	24.1	(0,2,2)
18.17	4.8832	10.8	(0,3,0)
18.83	4.7128	2.9	(0,3,1)
19.74	4.4983	2.9	(0,0,4)
20.66	4.3002	69.6	(0,1,4)
20.70	4.2918	40.2	(0,3,2)
23.20	3.8332	36.8	(0,2,4)
23.49	3.7868	8.2	(0,3,3)
24.30	3.6624	13.4	(0,4,0)
24.81	3.5888	2.3	(0,4,1)
25.49	3.4948	7.5	(0,1,5)
26.27	3.3921	26.0	(0,4,2)
26.95	3.3085	1.0	(0,3,4)
27.62	3.2299	19.7	(0,2,5)
28.56	3.1258	5.9	(0,4,3)
29.46	3.0323	1.3	(1,1,0)
29.79	2.9989	11.8	(0,0,6)
29.88	2.9901	25.7	(1,1,1)
30.43	2.9380	11.3	(0,1,6)
30.51	2.9299	5.5	(0,5,0)
30.87	2.8970	15.8	(0,3,5)
30.92	2.8919	2.6	(0,5,1)

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Energy Properties

Formation Energy/atom

-0.55679

eV/atom

Energy/atom

-8.89574

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.8957

eV/atom

Volume/atom

10.47

Å³

c/a Ratio

5.8054

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.1986

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003920

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.615

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9111

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5748

J/mol·K

Ω Parameter

0.6316

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.752%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2380

smaller = more stable mixing

VEC

3.882

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.402

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8293

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.566

Family

Interstitial Alloy

Matrix Element

B · 0.615

Related Tasks

Related computation task IDs (1)

aaaedzsj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-662590

Reference Citation

The crystal structure and related material properties of U5(B12Mo5)2 were obtained from the Materials Project database (MP-ID: mp-662590, 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_U5(B12Mo5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09938300
_cell_length_b   14.64970400
_cell_length_c   17.99326100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U5(B12Mo5)2
_chemical_formula_sum   'U10 B48 Mo20'
_cell_volume   816.98479900
_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
  U  U0  1  0.00000000  0.52534400  0.38613500  1.0
  U  U1  1  0.50000000  0.02208000  0.50000000  1.0
  U  U2  1  0.50000000  0.82394600  0.24500900  1.0
  U  U3  1  0.00000000  0.97792000  0.00000000  1.0
  U  U4  1  0.50000000  0.82394600  0.75499100  1.0
  U  U5  1  0.50000000  0.47465600  0.11386500  1.0
  U  U6  1  0.00000000  0.17605400  0.74500900  1.0
  U  U7  1  0.50000000  0.47465600  0.88613500  1.0
  U  U8  1  0.00000000  0.17605400  0.25499100  1.0
  U  U9  1  0.00000000  0.52534400  0.61386500  1.0
  B  B10  1  0.50000000  0.18834900  0.86859200  1.0
  B  B11  1  0.00000000  0.16752700  0.50000000  1.0
  B  B12  1  0.50000000  0.52775400  0.26374300  1.0
  B  B13  1  0.00000000  0.11094000  0.40587900  1.0
  B  B14  1  0.50000000  0.18834900  0.13140800  1.0
  B  B15  1  0.00000000  0.91367400  0.14467700  1.0
  B  B16  1  0.00000000  0.61404100  0.08727400  1.0
  B  B17  1  0.00000000  0.35892200  0.80717800  1.0
  B  B18  1  0.50000000  0.38595900  0.58727400  1.0
  B  B19  1  0.00000000  0.33681900  0.62529200  1.0
  B  B20  1  0.00000000  0.33681900  0.37470800  1.0
  B  B21  1  0.50000000  0.29676100  0.17690300  1.0
  B  B22  1  0.00000000  0.13543100  0.09913800  1.0
  B  B23  1  0.00000000  0.53999000  0.00000000  1.0
  B  B24  1  0.00000000  0.97856800  0.22951500  1.0
  B  B25  1  0.00000000  0.47224600  0.23625700  1.0
  B  B26  1  0.50000000  0.08632600  0.35532300  1.0
  B  B27  1  0.50000000  0.64107800  0.69282200  1.0
  B  B28  1  0.00000000  0.70323900  0.32309700  1.0
  B  B29  1  0.00000000  0.41887200  0.00000000  1.0
  B  B30  1  0.50000000  0.86456900  0.59913800  1.0
  B  B31  1  0.50000000  0.29676100  0.82309700  1.0
  B  B32  1  0.00000000  0.35892200  0.19282200  1.0
  B  B33  1  0.00000000  0.81165100  0.63140800  1.0
  B  B34  1  0.00000000  0.70323900  0.67690300  1.0
  B  B35  1  0.50000000  0.64107800  0.30717800  1.0
  B  B36  1  0.00000000  0.91367400  0.85532300  1.0
  B  B37  1  0.50000000  0.66318100  0.12529200  1.0
  B  B38  1  0.50000000  0.08632600  0.64467700  1.0
  B  B39  1  0.00000000  0.47224600  0.76374300  1.0
  B  B40  1  0.50000000  0.86456900  0.40086200  1.0
  B  B41  1  0.50000000  0.46001000  0.50000000  1.0
  B  B42  1  0.00000000  0.97856800  0.77048500  1.0
  B  B43  1  0.00000000  0.64072600  0.50000000  1.0
  B  B44  1  0.50000000  0.83247300  0.00000000  1.0
  B  B45  1  0.00000000  0.13543100  0.90086200  1.0
  B  B46  1  0.50000000  0.02143200  0.27048500  1.0
  B  B47  1  0.50000000  0.66318100  0.87470800  1.0
  B  B48  1  0.50000000  0.38595900  0.41272600  1.0
  B  B49  1  0.50000000  0.88906000  0.90587900  1.0
  B  B50  1  0.50000000  0.02143200  0.72951500  1.0
  B  B51  1  0.00000000  0.81165100  0.36859200  1.0
  B  B52  1  0.00000000  0.61404100  0.91272600  1.0
  B  B53  1  0.00000000  0.11094000  0.59412100  1.0
  B  B54  1  0.50000000  0.52775400  0.73625700  1.0
  B  B55  1  0.50000000  0.35927400  0.00000000  1.0
  B  B56  1  0.50000000  0.58112800  0.50000000  1.0
  B  B57  1  0.50000000  0.88906000  0.09412100  1.0
  Mo  Mo58  1  0.00000000  0.96681500  0.35601800  1.0
  Mo  Mo59  1  0.50000000  0.37197200  0.28704200  1.0
  Mo  Mo60  1  0.00000000  0.34585900  0.50000000  1.0
  Mo  Mo61  1  0.50000000  0.70948600  0.41991100  1.0
  Mo  Mo62  1  0.50000000  0.22509000  0.58773300  1.0
  Mo  Mo63  1  0.00000000  0.29051400  0.08008900  1.0
  Mo  Mo64  1  0.00000000  0.84516600  0.50000000  1.0
  Mo  Mo65  1  0.00000000  0.77491000  0.08773300  1.0
  Mo  Mo66  1  0.50000000  0.03318500  0.85601800  1.0
  Mo  Mo67  1  0.50000000  0.15483400  0.00000000  1.0
  Mo  Mo68  1  0.50000000  0.65414100  0.00000000  1.0
  Mo  Mo69  1  0.00000000  0.77491000  0.91226700  1.0
  Mo  Mo70  1  0.00000000  0.62802800  0.78704200  1.0
  Mo  Mo71  1  0.00000000  0.62802800  0.21295800  1.0
  Mo  Mo72  1  0.50000000  0.22509000  0.41226700  1.0
  Mo  Mo73  1  0.00000000  0.29051400  0.91991100  1.0
  Mo  Mo74  1  0.50000000  0.70948600  0.58008900  1.0
  Mo  Mo75  1  0.50000000  0.03318500  0.14398200  1.0
  Mo  Mo76  1  0.50000000  0.37197200  0.71295800  1.0
  Mo  Mo77  1  0.00000000  0.96681500  0.64398200  1.0

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