CaLa4PPb3

高熵材料 HEA

MP-ID: mp-3294118 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

CaLa4PPb3

MP-ID

mp-3294118

Elements

Sites

Density

7.1434

g/cm³

Volume

580.34

Å³

Cell a

9.6550

Cell b

9.6550

Cell c

7.1887

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
12.31	7.1887	2.8	(0,0,0,1)
16.26	5.4511	2.0	(1,0,-1,1)
18.38	4.8275	7.4	(2,-1,-1,0)
21.25	4.1807	4.2	(2,0,-2,0)
22.18	4.0077	4.3	(2,-1,-1,1)
22.18	4.0077	8.5	(1,1,-2,1)
24.77	3.5943	29.9	(0,0,0,2)
27.00	3.3022	1.6	(1,0,-1,2)
28.24	3.1603	6.5	(3,-1,-2,0)
28.24	3.1603	6.5	(2,-3,1,0)
30.91	2.8931	100.0	(3,-1,-2,1)
31.02	2.8830	55.0	(2,-1,-1,2)
32.11	2.7872	17.4	(3,0,-3,0)
32.11	2.7872	8.7	(0,3,-3,0)
32.86	2.7255	9.5	(2,0,-2,2)
34.51	2.5987	1.3	(3,0,-3,1)
37.91	2.3734	3.0	(3,-1,-2,2)
38.83	2.3191	2.7	(4,-1,-3,0)
38.83	2.3191	1.4	(1,3,-4,0)
39.38	2.2882	3.3	(4,-2,-2,1)
39.38	2.2882	6.6	(2,2,-4,1)
40.89	2.2071	25.0	(4,-1,-3,1)
40.98	2.2026	2.6	(3,0,-3,2)
42.10	2.1464	2.1	(2,-1,-1,3)

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Energy Properties

Formation Energy/atom

-1.04597

eV/atom

Energy/atom

-34.80985

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.8099

eV/atom

Volume/atom

32.24

Å³

c/a Ratio

0.7446

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.444

Element Family

Lanthanide

Solute Fraction

0.556

Interstitial Fraction

0.111

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2149

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1006

J/mol·K

Ω Parameter

0.1725

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.603%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6058

smaller = more stable mixing

VEC

3.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-52.077

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8764

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkyw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294118

Reference Citation

The crystal structure and related material properties of CaLa4PPb3 were obtained from the Materials Project database (MP-ID: mp-3294118, 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_CaLa4PPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.65498730
_cell_length_b   9.65498616
_cell_length_c   7.18868784
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000049
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa4PPb3
_chemical_formula_sum   'Ca2 La8 P2 Pb6'
_cell_volume   580.34148564
_cell_formula_units_Z   2
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  0.66666700  0.33333300  0.50000000  1.0
  Ca  Ca1  1  0.33333300  0.66666700  0.50000000  1.0
  La  La2  1  0.76115271  0.76115271  0.25083836  1.0
  La  La3  1  0.23884729  0.00000000  0.25083836  1.0
  La  La4  1  1.00000000  0.23884729  0.25083836  1.0
  La  La5  1  0.23884729  0.23884729  0.74916164  1.0
  La  La6  1  0.76115271  1.00000000  0.74916164  1.0
  La  La7  1  0.00000000  0.76115271  0.74916164  1.0
  La  La8  1  0.33333300  0.66666700  0.00000000  1.0
  La  La9  1  0.66666700  0.33333300  0.00000000  1.0
  P  P10  1  0.00000000  0.00000000  0.50000000  1.0
  P  P11  1  0.00000000  0.00000000  0.00000000  1.0
  Pb  Pb12  1  0.40219877  0.40219877  0.24422120  1.0
  Pb  Pb13  1  0.59780123  1.00000000  0.24422120  1.0
  Pb  Pb14  1  0.00000000  0.59780123  0.24422120  1.0
  Pb  Pb15  1  0.59780123  0.59780123  0.75577880  1.0
  Pb  Pb16  1  0.40219877  0.00000000  0.75577880  1.0
  Pb  Pb17  1  1.00000000  0.40219877  0.75577880  1.0

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