La5BPb3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1105575 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

La5BPb3

MP-ID

mp-1105575

Elements

Sites

Density

7.7862

g/cm³

Volume

565.99

Å³

Cell a

9.7730

Cell b

9.7730

Cell c

6.8426

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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
10.45	8.4636	5.6	(1,0,-1,0)
18.15	4.8865	1.0	(2,-1,-1,0)
20.99	4.2318	2.1	(2,0,-2,0)
22.36	3.9766	11.3	(2,-1,-1,1)
26.04	3.4213	21.1	(0,0,0,2)
27.89	3.1990	24.0	(3,-1,-2,0)
28.13	3.1720	5.7	(1,0,-1,2)
30.86	2.8979	100.0	(3,-1,-2,1)
31.72	2.8212	24.0	(3,0,-3,0)
31.93	2.8026	55.4	(2,-1,-1,2)
33.69	2.6606	16.0	(2,0,-2,2)
38.35	2.3474	9.4	(4,-1,-3,0)
38.53	2.3367	1.4	(3,-1,-2,2)
39.15	2.3010	12.7	(4,-2,-2,1)
40.63	2.2204	19.7	(4,-1,-3,1)
43.80	2.0668	2.2	(2,-1,-1,3)
45.63	1.9883	9.1	(4,-2,-2,2)
48.75	1.8679	1.9	(5,-2,-3,1)
49.05	1.8572	27.9	(3,-1,-2,3)
49.34	1.8469	6.3	(5,-1,-4,0)
50.73	1.7996	6.1	(4,0,-4,2)
53.57	1.7107	9.2	(0,0,0,4)
54.19	1.6927	6.8	(5,0,-5,0)
54.19	1.6927	3.4	(5,-5,0,0)

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Energy Properties

Formation Energy/atom

-0.44500

eV/atom

Energy/atom

-5.16693

eV/atom

Energy above Hull

0.1234

eV/atom

Uncorrected Energy

-5.1669

eV/atom

Volume/atom

31.44

Å³

c/a Ratio

0.7002

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

1.7310

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.556

Element Family

Lanthanide

Solute Fraction

0.444

Interstitial Fraction

0.111

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

0.3172

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.097%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5812

smaller = more stable mixing

VEC

3.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.597

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (4)

aaadotrx aaadtkak aaaedrrb aaaetrps

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1105575

Reference Citation

The crystal structure and related material properties of La5BPb3 were obtained from the Materials Project database (MP-ID: mp-1105575, 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_La5BPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.77296169
_cell_length_b   9.77296169
_cell_length_c   6.84262700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999788
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La5BPb3
_chemical_formula_sum   'La10 B2 Pb6'
_cell_volume   565.98627533
_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
  La  La0  1  0.66666700  0.33333300  0.00000000  1.0
  La  La1  1  0.33333300  0.66666700  0.00000000  1.0
  La  La2  1  0.33333300  0.66666700  0.50000000  1.0
  La  La3  1  0.66666700  0.33333300  0.50000000  1.0
  La  La4  1  0.77452600  0.77452600  0.75000000  1.0
  La  La5  1  0.22547400  0.00000000  0.75000000  1.0
  La  La6  1  0.00000000  0.22547400  0.75000000  1.0
  La  La7  1  0.22547400  0.22547400  0.25000000  1.0
  La  La8  1  0.77452600  0.00000000  0.25000000  1.0
  La  La9  1  0.00000000  0.77452600  0.25000000  1.0
  B  B10  1  0.00000000  0.00000000  0.00000000  1.0
  B  B11  1  0.00000000  0.00000000  0.50000000  1.0
  Pb  Pb12  1  0.40595400  0.40595400  0.75000000  1.0
  Pb  Pb13  1  0.59404600  0.00000000  0.75000000  1.0
  Pb  Pb14  1  0.00000000  0.59404600  0.75000000  1.0
  Pb  Pb15  1  0.59404600  0.59404600  0.25000000  1.0
  Pb  Pb16  1  0.40595400  0.00000000  0.25000000  1.0
  Pb  Pb17  1  0.00000000  0.40595400  0.25000000  1.0

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