Lu5Pb3

传统材料 TRA

MP-ID: mp-1105871 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Lu5Pb3

MP-ID

mp-1105871

Elements

Sites

Density

11.2251

g/cm³

Volume

442.74

Å³

Cell a

6.5026

Cell b

8.8684

Cell c

8.8659

α Angle

120.01

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
11.52	7.6796	8.4	(0,1,-1,0)
11.53	7.6774	4.2	(0,0,0,1)
20.03	4.4330	1.3	(0,1,-1,1)
24.30	3.6635	3.5	(1,2,-3,-1)
24.30	3.6628	3.5	(1,1,-2,1)
24.30	3.6628	3.5	(1,1,-2,-2)
27.43	3.2513	47.1	(2,0,-2,0)
29.84	2.9940	16.4	(2,1,-3,0)
29.84	2.9939	8.2	(2,0,-2,1)
30.80	2.9028	18.4	(0,3,-3,-1)
30.81	2.9023	18.4	(0,2,-2,1)
30.81	2.9019	18.4	(0,1,-1,2)
33.82	2.6507	70.8	(1,3,-4,-1)
33.82	2.6503	70.8	(1,2,-3,1)
33.83	2.6500	70.7	(1,1,-2,2)
34.20	2.6220	50.0	(2,2,-4,-1)
34.20	2.6217	100.0	(2,1,-3,1)
35.05	2.5599	51.8	(0,3,-3,0)
35.06	2.5591	25.9	(0,0,0,3)
36.20	2.4813	14.5	(2,2,-4,0)
36.21	2.4810	7.3	(2,0,-2,2)
42.44	2.1301	4.3	(0,4,-4,-1)
42.44	2.1297	4.3	(0,3,-3,1)
42.45	2.1294	4.3	(0,1,-1,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.46380

eV/atom

Energy/atom

-4.68209

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-4.6821

eV/atom

Volume/atom

27.67

Å³

c/a Ratio

1.3634

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

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

Lu · 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

Lu · 0.625

Related Tasks

Related computation task IDs (1)

aaadzjsb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1105871

Reference Citation

The crystal structure and related material properties of Lu5Pb3 were obtained from the Materials Project database (MP-ID: mp-1105871, 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_Lu5Pb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.50258800
_cell_length_b   8.86842445
_cell_length_c   8.86592080
_cell_angle_alpha   120.00933948
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu5Pb3
_chemical_formula_sum   'Lu10 Pb6'
_cell_volume   442.73750025
_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
  Lu  Lu0  1  0.75001500  0.23638900  0.00000000  1.0
  Lu  Lu1  1  0.75000100  0.76364500  0.76360200  1.0
  Lu  Lu2  1  0.75000100  0.00004400  0.23639800  1.0
  Lu  Lu3  1  0.25001500  0.76361100  0.00000000  1.0
  Lu  Lu4  1  0.25000100  0.23635500  0.23639800  1.0
  Lu  Lu5  1  0.25000100  0.99995600  0.76360200  1.0
  Lu  Lu6  1  0.49999500  0.33331000  0.66668700  1.0
  Lu  Lu7  1  0.49999500  0.66662300  0.33331300  1.0
  Lu  Lu8  1  0.99999500  0.66669000  0.33331300  1.0
  Lu  Lu9  1  0.99999500  0.33337700  0.66668700  1.0
  Pb  Pb10  1  0.74998700  0.60505000  0.00000000  1.0
  Pb  Pb11  1  0.75000300  0.39493900  0.39499400  1.0
  Pb  Pb12  1  0.75000300  0.99994600  0.60500600  1.0
  Pb  Pb13  1  0.24998700  0.39495000  0.00000000  1.0
  Pb  Pb14  1  0.25000300  0.60506100  0.60500600  1.0
  Pb  Pb15  1  0.25000300  0.00005400  0.39499400  1.0

Get direct link