Lu2Pa(CoSn)3

高熵材料 HEA

MP-ID: mp-3250490 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Lu2Pa(CoSn)3

MP-ID

mp-3250490

Elements

Sites

Density

10.9374

g/cm³

Volume

169.11

Å³

Cell a

7.3532

Cell b

7.1405

Cell c

3.7572

α Angle

90.00

β Angle

90.00

γ Angle

120.99

Space Group

Amm2

Point Group

mm2

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
14.05	6.3036	2.9	(1,0,0)
14.47	6.1213	1.1	(0,1,0)
23.68	3.7572	3.0	(0,0,1)
24.21	3.6766	5.7	(2,-1,0)
24.95	3.5682	8.2	(1,1,0)
24.95	3.5682	8.2	(1,-2,0)
27.64	3.2274	9.1	(1,0,1)
28.32	3.1518	12.2	(2,0,0)
29.18	3.0606	3.7	(0,2,0)
34.12	2.6278	42.7	(2,-1,1)
34.67	2.5873	100.0	(1,1,1)
37.24	2.4147	59.4	(2,0,1)
37.42	2.4034	32.8	(3,-1,0)
37.92	2.3730	35.5	(0,2,1)
38.26	2.3523	23.0	(2,1,0)
38.76	2.3231	7.2	(1,2,0)
38.76	2.3231	7.2	(1,-3,0)
43.05	2.1012	15.2	(3,0,0)
44.40	2.0404	12.3	(0,3,0)
44.76	2.0246	3.3	(3,-1,1)
45.49	1.9938	9.4	(2,1,1)
48.46	1.8786	27.5	(0,0,2)
49.72	1.8339	2.0	(3,0,1)
51.20	1.7841	1.4	(2,2,0)

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Energy Properties

Formation Energy/atom

-0.47141

eV/atom

Energy/atom

-30.13330

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.1333

eV/atom

Volume/atom

18.79

Å³

c/a Ratio

0.5110

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0144

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

3.3702

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.008%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2793

smaller = more stable mixing

VEC

5.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

4.495

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcykw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250490

Reference Citation

The crystal structure and related material properties of Lu2Pa(CoSn)3 were obtained from the Materials Project database (MP-ID: mp-3250490, 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

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Raw CIF Data

# generated using pymatgen
data_Lu2Pa(CoSn)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.35321060
_cell_length_b   7.14052320
_cell_length_c   3.75720123
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.99029768
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2Pa(CoSn)3
_chemical_formula_sum   'Lu2 Pa1 Co3 Sn3'
_cell_volume   169.11466506
_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
  Lu  Lu0  1  0.40311715  0.40686901  0.50000000  1.0
  Lu  Lu1  1  0.99624814  0.59312999  0.50000000  1.0
  Pa  Pa2  1  0.58239179  0.00000000  0.50000000  1.0
  Co  Co3  1  0.66496090  0.29877630  0.00000000  1.0
  Co  Co4  1  0.36618460  0.70122470  0.00000000  1.0
  Co  Co5  1  0.98827503  1.00000000  0.50000000  1.0
  Sn  Sn6  1  0.24182548  0.00000000  0.00000000  1.0
  Sn  Sn7  1  0.01369777  0.27039865  0.00000000  1.0
  Sn  Sn8  1  0.74329912  0.72960235  0.00000000  1.0

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