Pr10Bi3Pb3Cl2

高熵材料 HEA

MP-ID: mp-3295887 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Pr10Bi3Pb3Cl2

MP-ID

mp-3295887

Elements

Sites

Density

8.3334

g/cm³

Volume

543.69

Å³

Cell a

9.6536

Cell b

9.6182

Cell c

6.7819

α Angle

90.00

β Angle

90.00

γ Angle

120.30

Space Group

Point Group

Crystal System

Monoclinic

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
10.59	8.3574	9.6	(1,-1,0)
10.61	8.3350	8.4	(1,0,0)
10.65	8.3045	7.5	(0,1,0)
18.38	4.8268	4.9	(2,-1,0)
18.45	4.8090	4.7	(1,-2,0)
18.50	4.7962	4.5	(1,1,0)
22.61	3.9325	10.5	(2,-1,1)
22.67	3.9229	10.5	(1,-2,1)
22.71	3.9159	10.4	(1,1,1)
26.28	3.3909	73.5	(0,0,2)
28.23	3.1609	6.9	(3,-2,0)
28.27	3.1573	6.9	(3,-1,0)
28.31	3.1526	6.7	(2,-3,0)
28.39	3.1440	6.4	(1,-3,0)
28.40	3.1430	6.1	(2,1,0)
28.40	3.1422	3.3	(1,-1,2)
28.42	3.1410	3.3	(1,0,2)
28.43	3.1393	3.2	(0,1,2)
28.44	3.1381	5.9	(1,2,0)
31.22	2.8650	43.1	(3,-2,1)
31.25	2.8623	44.5	(3,-1,1)
31.29	2.8588	43.2	(2,-3,1)
31.36	2.8524	45.4	(1,-3,1)
31.37	2.8516	44.7	(2,1,1)

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Energy Properties

Formation Energy/atom

-1.16850

eV/atom

Energy/atom

-37.31887

eV/atom

Energy above Hull

0.0012

eV/atom

Uncorrected Energy

-37.3189

eV/atom

Volume/atom

30.21

Å³

c/a Ratio

0.7025

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.3910

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006240

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.556

Element Family

Lanthanide

Solute Fraction

0.444

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1679

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7102

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.479%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7075

smaller = more stable mixing

VEC

3.722

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8425

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnox

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295887

Reference Citation

The crystal structure and related material properties of Pr10Bi3Pb3Cl2 were obtained from the Materials Project database (MP-ID: mp-3295887, 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_Pr10Bi3Pb3Cl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.65360793
_cell_length_b   9.61824393
_cell_length_c   6.78188405
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.29839714
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr10Bi3Pb3Cl2
_chemical_formula_sum   'Pr10 Bi3 Pb3 Cl2'
_cell_volume   543.69170734
_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  0.26376366  0.99630110  0.75000000  1.0
  Pr  Pr1  1  0.73511872  0.00058862  0.25000000  1.0
  Pr  Pr2  1  0.99629670  0.26385443  0.75000000  1.0
  Pr  Pr3  1  0.00350106  0.73884285  0.25000000  1.0
  Pr  Pr4  1  0.73706037  0.73718014  0.75000000  1.0
  Pr  Pr5  1  0.26434976  0.26162456  0.25000000  1.0
  Pr  Pr6  1  0.33324848  0.66876562  0.49758926  1.0
  Pr  Pr7  1  0.66682191  0.33117805  0.49766786  1.0
  Pr  Pr8  1  0.66682191  0.33117805  0.00233214  1.0
  Pr  Pr9  1  0.33324848  0.66876562  0.00241074  1.0
  Bi  Bi10  1  0.00039959  0.38645890  0.25000000  1.0
  Bi  Bi11  1  0.38503163  0.38461375  0.75000000  1.0
  Bi  Bi12  1  0.61536930  0.61444394  0.25000000  1.0
  Pb  Pb13  1  0.61321290  0.99890582  0.75000000  1.0
  Pb  Pb14  1  0.38683156  0.99999809  0.25000000  1.0
  Pb  Pb15  1  0.99882362  0.61363181  0.75000000  1.0
  Cl  Cl16  1  0.00005068  0.00183532  0.49994872  1.0
  Cl  Cl17  1  0.00005068  0.00183532  0.00005128  1.0

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