Pr3(CuSn)4

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-975640 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Pr3(CuSn)4

MP-ID

mp-975640

Elements

Sites

Density

7.8462

g/cm³

Volume

243.75

Å³

Cell a

4.5927

Cell b

7.0180

Cell c

8.6474

α Angle

113.94

β Angle

105.40

γ Angle

90.00

Space Group

Immm

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
23.53	3.7813	2.0	(0,0,2)
25.38	3.5090	8.3	(0,2,-1)
26.01	3.4260	2.9	(1,1,0)
26.25	3.3952	6.9	(1,0,1)
28.03	3.1830	7.1	(0,2,0)
32.22	2.7779	23.8	(0,1,2)
32.66	2.7421	91.8	(1,2,-1)
33.24	2.6953	100.0	(1,1,1)
35.54	2.5263	2.3	(1,0,2)
35.61	2.5208	19.1	(0,0,3)
36.84	2.4400	7.1	(1,2,0)
39.23	2.2964	44.3	(2,0,-1)
42.61	2.1220	23.8	(0,3,0)
43.41	2.0845	1.3	(1,-3,1)
43.84	2.0651	6.8	(0,1,3)
44.17	2.0502	17.3	(1,2,1)
44.17	2.0502	5.8	(1,2,-4)
44.24	2.0473	1.0	(0,2,2)
44.24	2.0473	1.0	(0,2,-4)
45.12	2.0096	12.3	(1,3,-1)
46.44	1.9552	1.8	(1,0,3)
47.31	1.9215	3.2	(2,-2,0)
48.13	1.8906	3.9	(0,0,4)
48.91	1.8623	3.4	(2,2,-1)

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Energy Properties

Formation Energy/atom

-0.52272

eV/atom

Energy/atom

-4.77922

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.5358

eV/atom

Volume/atom

22.16

Å³

c/a Ratio

1.8829

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

79.671

GPa

G_VRH

48.022

GPa

Young's Modulus E

119.963

GPa

Poisson Ratio ν

0.249

Pugh Ratio K/G

1.659

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.175

Lame λ

47.656

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.364

Element Family

3d-TM

Solute Fraction

0.636

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0901

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0628

J/mol·K

Ω Parameter

2.1567

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.820%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3572

smaller = more stable mixing

VEC

6.273

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.231

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9922

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmygh aaadsxda aaaektyd aaaeubtz aaafievc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-975640

Reference Citation

The crystal structure and related material properties of Pr3(CuSn)4 were obtained from the Materials Project database (MP-ID: mp-975640, 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_Pr3(CuSn)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59274221
_cell_length_b   7.01795551
_cell_length_c   8.64742448
_cell_angle_alpha   113.94019877
_cell_angle_beta   105.39995958
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr3(CuSn)4
_chemical_formula_sum   'Pr3 Cu4 Sn4'
_cell_volume   243.75258215
_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
  Pr  Pr0  1  0.00000000  0.50000000  0.00000000  1.0
  Pr  Pr1  1  0.13410282  0.13410282  0.26820564  1.0
  Pr  Pr2  1  0.86589718  0.86589818  0.73179436  1.0
  Cu  Cu3  1  0.66704503  0.48570104  0.33408905  1.0
  Cu  Cu4  1  0.66704503  0.84838902  0.33408905  1.0
  Cu  Cu5  1  0.33295497  0.15161098  0.66591095  1.0
  Cu  Cu6  1  0.33295497  0.51429996  0.66591095  1.0
  Sn  Sn7  1  0.50000000  0.19947487  -0.00000000  1.0
  Sn  Sn8  1  0.50000000  0.80052613  0.00000000  1.0
  Sn  Sn9  1  0.21651704  0.71651804  0.43303508  1.0
  Sn  Sn10  1  0.78348296  0.28348296  0.56696492  1.0

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