Ca4Pr16(Ga3Pb)3

高熵材料 HEA

MP-ID: mp-3293135 · Space group: P422 (#89)

Materials Project API

Basic Information

Formula

Ca4Pr16(Ga3Pb)3

MP-ID

mp-3293135

Elements

Sites

Density

6.3697

g/cm³

Volume

955.17

Å³

Cell a

8.1060

Cell b

8.1060

Cell c

14.5367

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P422

Point Group

422

Crystal System

Tetragonal

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
6.08	14.5367	1.1	(0,0,1)
12.18	7.2684	5.5	(0,0,2)
12.50	7.0797	1.1	(1,0,1)
19.73	4.5007	20.0	(1,1,2)
21.93	4.0530	1.6	(2,0,0)
24.49	3.6342	2.0	(0,0,4)
25.32	3.5174	19.7	(2,1,1)
29.09	3.0693	15.6	(1,1,4)
30.80	2.9027	100.0	(2,1,3)
31.21	2.8659	15.2	(2,2,0)
33.11	2.7058	44.8	(2,0,4)
33.61	2.6661	4.8	(2,2,2)
35.01	2.5633	46.8	(3,1,0)
37.11	2.4228	4.9	(0,0,6)
37.19	2.4174	4.5	(3,1,2)
39.74	2.2680	7.0	(2,1,5)
40.42	2.2316	9.2	(1,1,6)
40.61	2.2218	4.0	(3,2,1)
43.52	2.0796	8.6	(2,0,6)
44.42	2.0394	1.4	(3,2,3)
44.72	2.0265	1.0	(4,0,0)
46.52	1.9521	3.4	(4,0,2)
46.62	1.9483	12.2	(4,1,1)
47.59	1.9106	5.2	(3,3,0)

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Energy Properties

Formation Energy/atom

-0.61582

eV/atom

Energy/atom

-24.69260

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.6926

eV/atom

Volume/atom

29.85

Å³

c/a Ratio

1.7933

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.7946

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1852

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8537

J/mol·K

Ω Parameter

1.3340

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.653%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4295

smaller = more stable mixing

VEC

2.969

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.536

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8549

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjnb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293135

Reference Citation

The crystal structure and related material properties of Ca4Pr16(Ga3Pb)3 were obtained from the Materials Project database (MP-ID: mp-3293135, 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_Ca4Pr16(Ga3Pb)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.10599986
_cell_length_b   8.10599986
_cell_length_c   14.53671472
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4Pr16(Ga3Pb)3
_chemical_formula_sum   'Ca4 Pr16 Ga9 Pb3'
_cell_volume   955.16731241
_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
  Ca  Ca0  1  0.50000000  0.50000000  0.75684072  1.0
  Ca  Ca1  1  0.00000000  0.00000000  0.24768100  1.0
  Ca  Ca2  1  0.00000000  0.00000000  0.75231900  1.0
  Ca  Ca3  1  0.50000000  0.50000000  0.24315928  1.0
  Pr  Pr4  1  0.67676866  0.16622342  0.10380947  1.0
  Pr  Pr5  1  0.17006216  0.66890827  0.60834381  1.0
  Pr  Pr6  1  0.32323134  0.83377658  0.10380947  1.0
  Pr  Pr7  1  0.82993784  0.33109173  0.60834381  1.0
  Pr  Pr8  1  0.83377658  0.67676866  0.10380947  1.0
  Pr  Pr9  1  0.33109173  0.17006216  0.60834381  1.0
  Pr  Pr10  1  0.16622342  0.32323134  0.10380947  1.0
  Pr  Pr11  1  0.66890827  0.82993784  0.60834381  1.0
  Pr  Pr12  1  0.83377658  0.32323134  0.89619053  1.0
  Pr  Pr13  1  0.33109173  0.82993784  0.39165619  1.0
  Pr  Pr14  1  0.16622342  0.67676866  0.89619053  1.0
  Pr  Pr15  1  0.66890827  0.17006216  0.39165619  1.0
  Pr  Pr16  1  0.67676866  0.83377658  0.89619053  1.0
  Pr  Pr17  1  0.17006216  0.33109173  0.39165619  1.0
  Pr  Pr18  1  0.32323134  0.16622342  0.89619053  1.0
  Pr  Pr19  1  0.82993784  0.66890827  0.39165619  1.0
  Ga  Ga20  1  0.61743891  0.11782484  0.75101480  1.0
  Ga  Ga21  1  0.11782484  0.61743891  0.24898520  1.0
  Ga  Ga22  1  0.88217516  0.38256109  0.24898520  1.0
  Ga  Ga23  1  0.38256109  0.88217516  0.75101480  1.0
  Ga  Ga24  1  0.88217516  0.61743891  0.75101480  1.0
  Ga  Ga25  1  0.38256109  0.11782484  0.24898520  1.0
  Ga  Ga26  1  0.11782484  0.38256109  0.75101480  1.0
  Ga  Ga27  1  0.61743891  0.88217516  0.24898520  1.0
  Ga  Ga28  1  0.00000000  0.00000000  0.00000000  1.0
  Pb  Pb29  1  0.50000000  0.50000000  0.50000000  1.0
  Pb  Pb30  1  0.50000000  0.50000000  0.00000000  1.0
  Pb  Pb31  1  0.00000000  0.00000000  0.50000000  1.0

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