UCo5Sn

高熵材料 HEA 传统材料 TRA

MP-ID: mp-642894 · Space group: Pnnm (#58)

Materials Project API

Basic Information

Formula

UCo5Sn

MP-ID

mp-642894

Elements

Sites

Density

10.9748

g/cm³

Volume

788.49

Å³

Cell a

4.7983

Cell b

10.2813

Cell c

15.9831

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnnm

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
17.25	5.1406	5.3	(0,2,0)
18.13	4.8937	5.9	(0,2,1)
20.43	4.3481	1.1	(1,1,0)
20.54	4.3234	2.5	(0,2,2)
21.18	4.1956	10.8	(1,1,1)
22.25	3.9958	15.1	(0,0,4)
23.29	3.8194	30.8	(1,1,2)
23.89	3.7244	3.1	(0,1,4)
24.06	3.6993	4.0	(0,2,3)
24.97	3.5654	2.8	(1,0,3)
26.01	3.4262	1.8	(1,2,1)
26.46	3.3686	3.5	(1,1,3)
28.29	3.1548	12.2	(0,2,4)
28.34	3.1497	1.2	(0,3,2)
30.38	2.9421	1.5	(1,1,4)
32.09	2.7888	30.9	(1,3,0)
32.59	2.7473	24.5	(1,3,1)
33.00	2.7146	15.8	(0,2,5)
33.69	2.6603	3.0	(1,0,5)
34.05	2.6331	10.6	(1,3,2)
34.83	2.5755	17.3	(1,1,5)
36.36	2.4708	29.5	(1,3,3)
36.73	2.4469	58.7	(0,4,2)
37.49	2.3992	43.5	(2,0,0)

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Energy Properties

Formation Energy/atom

-0.06947

eV/atom

Energy/atom

-7.35062

eV/atom

Energy above Hull

0.0558

eV/atom

Uncorrected Energy

-7.3506

eV/atom

Volume/atom

14.08

Å³

c/a Ratio

3.3310

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0257

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.714

Element Family

3d-TM

Solute Fraction

0.286

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7963

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6205

J/mol·K

Ω Parameter

2.4632

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.489%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1817

smaller = more stable mixing

VEC

8.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

4.128

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaczmgr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-642894

Reference Citation

The crystal structure and related material properties of UCo5Sn were obtained from the Materials Project database (MP-ID: mp-642894, 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_UCo5Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79833000
_cell_length_b   10.28124600
_cell_length_c   15.98305100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   UCo5Sn
_chemical_formula_sum   'U8 Co40 Sn8'
_cell_volume   788.48883609
_cell_formula_units_Z   8
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  0.61147100  0.24394800  1.0
  U  U1  1  0.00000000  0.00000000  0.50000000  1.0
  U  U2  1  0.50000000  0.11147100  0.25605200  1.0
  U  U3  1  0.00000000  0.38852900  0.75605200  1.0
  U  U4  1  0.50000000  0.88852900  0.74394800  1.0
  U  U5  1  0.50000000  0.50000000  0.50000000  1.0
  U  U6  1  0.00000000  0.00000000  0.00000000  1.0
  U  U7  1  0.50000000  0.50000000  0.00000000  1.0
  Co  Co8  1  0.74738500  0.63343800  0.84024000  1.0
  Co  Co9  1  0.50000000  0.57490300  0.17129200  1.0
  Co  Co10  1  0.75261500  0.13343800  0.65976000  1.0
  Co  Co11  1  0.25073900  0.74313600  0.09119900  1.0
  Co  Co12  1  0.50000000  0.34608200  0.65279400  1.0
  Co  Co13  1  0.00000000  0.69999800  0.71888900  1.0
  Co  Co14  1  0.00000000  0.84608200  0.84720600  1.0
  Co  Co15  1  0.24738500  0.13343800  0.65976000  1.0
  Co  Co16  1  0.50000000  0.80000200  0.21888900  1.0
  Co  Co17  1  0.00000000  0.54290700  0.59765700  1.0
  Co  Co18  1  0.50000000  0.18902100  0.53532700  1.0
  Co  Co19  1  0.24926100  0.75686400  0.59119900  1.0
  Co  Co20  1  0.75073900  0.75686400  0.59119900  1.0
  Co  Co21  1  0.50000000  0.42509700  0.82870800  1.0
  Co  Co22  1  0.00000000  0.92509700  0.67129200  1.0
  Co  Co23  1  0.25261500  0.36656200  0.15976000  1.0
  Co  Co24  1  0.50000000  0.81097900  0.46467300  1.0
  Co  Co25  1  0.74926100  0.25686400  0.90880100  1.0
  Co  Co26  1  0.50000000  0.04290700  0.90234300  1.0
  Co  Co27  1  0.00000000  0.07490300  0.32870800  1.0
  Co  Co28  1  0.00000000  0.46396300  0.91773700  1.0
  Co  Co29  1  0.50000000  0.95709300  0.09765700  1.0
  Co  Co30  1  0.00000000  0.31097900  0.03532700  1.0
  Co  Co31  1  0.75073900  0.24313600  0.40880100  1.0
  Co  Co32  1  0.50000000  0.65391800  0.34720600  1.0
  Co  Co33  1  0.00000000  0.30000200  0.28111100  1.0
  Co  Co34  1  0.00000000  0.15391800  0.15279400  1.0
  Co  Co35  1  0.00000000  0.45709300  0.40234300  1.0
  Co  Co36  1  0.50000000  0.19999800  0.78111100  1.0
  Co  Co37  1  0.00000000  0.53603700  0.08226300  1.0
  Co  Co38  1  0.24926100  0.24313600  0.40880100  1.0
  Co  Co39  1  0.25261500  0.63343800  0.84024000  1.0
  Co  Co40  1  0.24738500  0.86656200  0.34024000  1.0
  Co  Co41  1  0.25073900  0.25686400  0.90880100  1.0
  Co  Co42  1  0.74926100  0.74313600  0.09119900  1.0
  Co  Co43  1  0.50000000  0.96396300  0.58226300  1.0
  Co  Co44  1  0.75261500  0.86656200  0.34024000  1.0
  Co  Co45  1  0.00000000  0.68902100  0.96467300  1.0
  Co  Co46  1  0.50000000  0.03603700  0.41773700  1.0
  Co  Co47  1  0.74738500  0.36656200  0.15976000  1.0
  Sn  Sn48  1  0.50000000  0.58689100  0.69235700  1.0
  Sn  Sn49  1  0.00000000  0.69697300  0.44485600  1.0
  Sn  Sn50  1  0.50000000  0.80302700  0.94485600  1.0
  Sn  Sn51  1  0.50000000  0.19697300  0.05514400  1.0
  Sn  Sn52  1  0.50000000  0.41310900  0.30764300  1.0
  Sn  Sn53  1  0.00000000  0.30302700  0.55514400  1.0
  Sn  Sn54  1  0.00000000  0.08689100  0.80764300  1.0
  Sn  Sn55  1  0.00000000  0.91310900  0.19235700  1.0

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