U2Al3Os

高熵材料 HEA 传统材料 TRA

MP-ID: mp-10900 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

U2Al3Os

MP-ID

mp-10900

Elements

Sites

Density

11.2858

g/cm³

Volume

219.89

Å³

Cell a

5.3432

Cell b

5.3432

Cell c

8.8935

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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
19.97	4.4468	58.4	(0,0,0,2)
21.65	4.1049	13.8	(1,0,-1,1)
33.54	2.6716	87.2	(2,-1,-1,0)
35.98	2.4962	46.8	(1,0,-1,3)
38.93	2.3137	1.0	(2,0,-2,0)
39.34	2.2901	100.0	(2,-1,-1,2)
40.28	2.2391	10.8	(2,0,-2,1)
40.58	2.2234	7.0	(0,0,0,4)
45.25	2.0040	3.9	(1,0,-1,4)
50.01	1.8239	10.2	(2,0,-2,3)
53.39	1.7161	2.7	(3,-1,-2,1)
53.63	1.7090	10.0	(2,-1,-1,4)
55.33	1.6603	15.9	(1,0,-1,5)
59.97	1.5424	17.2	(3,0,-3,0)
61.57	1.5064	20.6	(3,-1,-2,3)
63.88	1.4573	24.9	(3,0,-3,2)
66.20	1.4116	4.4	(1,0,-1,6)
66.28	1.4102	14.6	(2,0,-2,5)
68.22	1.3746	2.2	(3,-1,-2,4)
70.50	1.3358	14.8	(4,-2,-2,0)
74.11	1.2793	11.1	(4,-2,-2,2)
74.73	1.2702	1.1	(4,-1,-3,1)
74.93	1.2673	3.8	(3,0,-3,4)
76.29	1.2481	4.3	(2,0,-2,6)

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Energy Properties

Formation Energy/atom

-0.25356

eV/atom

Energy/atom

-7.76137

eV/atom

Energy above Hull

0.0774

eV/atom

Uncorrected Energy

-7.7614

eV/atom

Volume/atom

18.32

Å³

c/a Ratio

1.6645

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.2043

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.046410

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

5.9128

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.684%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2742

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.114

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnnia aaadstor aaaeakvf aaaetzbl aaafsetj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10900

Reference Citation

The crystal structure and related material properties of U2Al3Os were obtained from the Materials Project database (MP-ID: mp-10900, 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_U2Al3Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34317810
_cell_length_b   5.34317810
_cell_length_c   8.89349700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000123
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U2Al3Os
_chemical_formula_sum   'U4 Al6 Os2'
_cell_volume   219.88848648
_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  0.33333300  0.66666700  0.05166600  1.0
  U  U1  1  0.66666700  0.33333300  0.55166600  1.0
  U  U2  1  0.66666700  0.33333300  0.94833400  1.0
  U  U3  1  0.33333300  0.66666700  0.44833400  1.0
  Al  Al4  1  0.83447500  0.66895100  0.25000000  1.0
  Al  Al5  1  0.16552500  0.83447500  0.75000000  1.0
  Al  Al6  1  0.66895100  0.83447500  0.75000000  1.0
  Al  Al7  1  0.33104900  0.16552500  0.25000000  1.0
  Al  Al8  1  0.83447500  0.16552500  0.25000000  1.0
  Al  Al9  1  0.16552500  0.33104900  0.75000000  1.0
  Os  Os10  1  0.00000000  0.00000000  0.00000000  1.0
  Os  Os11  1  0.00000000  0.00000000  0.50000000  1.0

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