La5Pb3

传统材料 TRA

MP-ID: mp-1105896 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

La5Pb3

MP-ID

mp-1105896

Elements

Sites

Density

7.6863

g/cm³

Volume

568.67

Å³

Cell a

7.1402

Cell b

9.5898

Cell c

9.5900

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

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
10.65	8.3052	12.7	(0,1,-1,-1)
10.65	8.3051	12.7	(0,0,0,1)
10.65	8.3049	12.7	(0,1,-1,0)
18.50	4.7950	5.4	(0,1,-1,-2)
18.50	4.7949	5.3	(0,2,-2,-1)
18.50	4.7949	5.3	(0,1,-1,1)
22.33	3.9807	8.1	(1,-1,0,2)
22.33	3.9807	8.1	(1,1,-2,-2)
22.33	3.9807	8.1	(1,2,-3,-1)
22.33	3.9806	8.1	(1,1,-2,1)
22.33	3.9806	8.1	(1,-2,1,1)
22.33	3.9806	8.1	(1,-1,0,-1)
24.94	3.5701	100.0	(2,0,-2,0)
27.19	3.2799	4.2	(2,0,-2,1)
27.19	3.2799	4.2	(2,1,-3,-1)
27.19	3.2799	4.2	(2,1,-3,0)
27.19	3.2799	4.2	(2,-1,-1,1)
27.19	3.2799	4.2	(2,0,-2,-1)
27.19	3.2798	4.2	(2,-1,-1,0)
28.43	3.1391	12.4	(0,2,-2,-3)
28.43	3.1391	12.4	(0,1,-1,-3)
28.43	3.1390	12.4	(0,3,-3,-2)
28.43	3.1390	12.4	(0,3,-3,-1)
28.43	3.1390	12.4	(0,1,-1,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.55216

eV/atom

Energy/atom

-5.02941

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.4442

eV/atom

Volume/atom

35.54

Å³

c/a Ratio

1.3431

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.2164

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.003900

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.625

Element Family

N/A

Solute Fraction

0.375

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.679

Family

Binary Alloy

Matrix Element

La · 0.625

Related Tasks

Related computation task IDs (4)

aaadotbw aaadrgka aaaeijpx aaaetktq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1105896

Reference Citation

The crystal structure and related material properties of La5Pb3 were obtained from the Materials Project database (MP-ID: mp-1105896, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_La5Pb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.14015110
_cell_length_b   9.58982166
_cell_length_c   9.58999168
_cell_angle_alpha   120.00147757
_cell_angle_beta   89.99977894
_cell_angle_gamma   89.99917093
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La5Pb3
_chemical_formula_sum   'La10 Pb6'
_cell_volume   568.67001405
_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  0.49999294  0.33335514  0.66668791  1.0
  La  La1  1  0.50000605  0.66663479  0.33333129  1.0
  La  La2  1  -0.00001377  0.66662742  0.33333098  1.0
  La  La3  1  0.00000129  0.33335241  0.66668853  1.0
  La  La4  1  0.75005086  0.24370196  0.00001794  1.0
  La  La5  1  0.75000386  0.75629884  0.75618813  1.0
  La  La6  1  0.74999770  0.00001583  0.24373356  1.0
  La  La7  1  0.25000013  0.75627842  -0.00001451  1.0
  La  La8  1  0.24998935  0.24375286  0.24375095  1.0
  La  La9  1  0.24999432  0.00001787  0.75630424  1.0
  Pb  Pb10  1  0.74999934  0.60720920  -0.00003989  1.0
  Pb  Pb11  1  0.74999100  0.39275682  0.39278529  1.0
  Pb  Pb12  1  0.74999727  0.00001784  0.60725302  1.0
  Pb  Pb13  1  0.24999847  0.39273174  -0.00003417  1.0
  Pb  Pb14  1  0.24999900  0.60720412  0.60721944  1.0
  Pb  Pb15  1  0.24999320  0.00004374  0.39279630  1.0

Get direct link