UW3O11

高熵材料 HEA

MP-ID: mp-644303 · Space group: Pmma (#51)

Materials Project API

Basic Information

Formula

UW3O11

MP-ID

mp-644303

Elements

Sites

Density

7.5482

g/cm³

Volume

424.82

Å³

Cell a

3.9266

Cell b

7.6230

Cell c

14.1926

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
6.23	14.1926	16.1	(0,0,1)
17.07	5.1941	1.8	(0,1,2)
18.76	4.7309	2.9	(0,0,3)
22.11	4.0197	2.3	(0,1,3)
22.64	3.9266	100.0	(1,0,0)
23.34	3.8115	18.1	(0,2,0)
23.51	3.7845	1.5	(1,0,1)
24.18	3.6811	36.0	(0,2,1)
25.10	3.5482	64.9	(0,0,4)
26.55	3.3578	32.4	(0,2,2)
27.73	3.2168	1.8	(0,1,4)
30.11	2.9681	36.8	(0,2,3)
31.52	2.8385	2.5	(0,0,5)
31.86	2.8089	1.0	(1,1,3)
32.74	2.7349	9.9	(1,2,0)
33.36	2.6855	23.0	(1,2,1)
34.06	2.6326	43.1	(1,0,4)
34.54	2.5970	6.8	(0,2,4)
35.17	2.5520	22.7	(1,2,2)
36.10	2.4884	1.0	(1,1,4)
37.60	2.3923	1.1	(0,3,2)
38.00	2.3678	27.9	(1,2,3)
39.16	2.3004	2.3	(1,0,5)
39.59	2.2766	3.1	(0,2,5)

Get direct link

Energy Properties

Formation Energy/atom

-2.50852

eV/atom

Energy/atom

-9.48141

eV/atom

Energy above Hull

0.0331

eV/atom

Uncorrected Energy

-8.0900

eV/atom

Volume/atom

14.16

Å³

c/a Ratio

3.6144

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009420

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.733

Element Family

Metalloid-Nonmetal

Solute Fraction

0.267

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7299

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.0681

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.611%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6256

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6644

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (4)

aaachryv aaadutis aaadzmso aaaepujb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-644303

Reference Citation

The crystal structure and related material properties of UW3O11 were obtained from the Materials Project database (MP-ID: mp-644303, 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_UW3O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92664000
_cell_length_b   7.62296200
_cell_length_c   14.19261300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   UW3O11
_chemical_formula_sum   'U2 W6 O22'
_cell_volume   424.82219829
_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  0.25000000  0.01769700  1.0
  U  U1  1  0.00000000  0.75000000  0.98230300  1.0
  W  W2  1  0.00000000  0.50000000  0.50000000  1.0
  W  W3  1  0.00000000  0.00000000  0.50000000  1.0
  W  W4  1  0.00000000  0.49898800  0.76741300  1.0
  W  W5  1  0.00000000  0.00101200  0.76741300  1.0
  W  W6  1  0.00000000  0.99898800  0.23258700  1.0
  W  W7  1  0.00000000  0.50101200  0.23258700  1.0
  O  O8  1  0.50000000  0.25000000  0.03792000  1.0
  O  O9  1  0.50000000  0.75000000  0.96208000  1.0
  O  O10  1  0.50000000  0.50000000  0.50000000  1.0
  O  O11  1  0.50000000  0.00000000  0.50000000  1.0
  O  O12  1  0.50000000  0.50042200  0.77126500  1.0
  O  O13  1  0.50000000  0.99957800  0.77126500  1.0
  O  O14  1  0.50000000  0.00042200  0.22873500  1.0
  O  O15  1  0.50000000  0.49957800  0.22873500  1.0
  O  O16  1  0.00000000  0.25000000  0.75143800  1.0
  O  O17  1  0.00000000  0.75000000  0.24856200  1.0
  O  O18  1  0.00000000  0.25000000  0.52106100  1.0
  O  O19  1  0.00000000  0.75000000  0.47893900  1.0
  O  O20  1  0.00000000  0.25000000  0.19425300  1.0
  O  O21  1  0.00000000  0.75000000  0.80574700  1.0
  O  O22  1  0.00000000  0.46156200  0.91002000  1.0
  O  O23  1  0.00000000  0.03843800  0.91002000  1.0
  O  O24  1  0.00000000  0.96156200  0.08998000  1.0
  O  O25  1  0.00000000  0.53843800  0.08998000  1.0
  O  O26  1  0.00000000  0.54204800  0.63748600  1.0
  O  O27  1  0.00000000  0.95795200  0.63748600  1.0
  O  O28  1  0.00000000  0.04204800  0.36251400  1.0
  O  O29  1  0.00000000  0.45795200  0.36251400  1.0

Get direct link