La5Sn3

传统材料 TRA

MP-ID: mp-1105908 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

La5Sn3

MP-ID

mp-1105908

Elements

Sites

Density

6.2703

g/cm³

Volume

556.49

Å³

Cell a

9.6121

Cell b

9.6121

Cell c

6.9549

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
10.63	8.3243	7.6	(1,-1,0,0)
10.63	8.3243	3.8	(1,0,-1,0)
21.35	4.1622	4.0	(2,-2,0,0)
21.35	4.1622	2.0	(2,0,-2,0)
25.62	3.4774	20.2	(0,0,0,2)
27.80	3.2087	14.9	(1,0,-1,2)
28.37	3.1463	12.5	(3,-2,-1,0)
28.37	3.1463	12.5	(3,-1,-2,0)
31.20	2.8666	29.4	(2,-3,1,1)
31.20	2.8666	44.0	(3,-1,-2,1)
31.20	2.8666	14.7	(2,1,-3,1)
31.76	2.8173	100.0	(2,-1,-1,2)
32.26	2.7748	24.3	(3,-3,0,0)
32.26	2.7748	24.3	(0,3,-3,0)
32.26	2.7748	24.3	(3,0,-3,0)
33.58	2.6686	5.5	(2,0,-2,2)
41.20	2.1912	5.5	(4,-3,-1,1)
41.20	2.1912	2.8	(1,-4,3,1)
41.20	2.1912	8.3	(4,-1,-3,1)
41.64	2.1689	3.2	(3,-3,0,2)
41.64	2.1689	1.6	(3,0,-3,2)
45.90	1.9769	17.3	(4,-2,-2,2)
45.90	1.9769	8.6	(2,2,-4,2)
47.26	1.9234	1.3	(4,-3,-1,2)

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Energy Properties

Formation Energy/atom

-0.83872

eV/atom

Energy/atom

-28.70903

eV/atom

Energy above Hull

0.0012

eV/atom

Uncorrected Energy

-28.7090

eV/atom

Volume/atom

34.78

Å³

c/a Ratio

0.7236

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.6925

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.010230

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)

aaadnkfd aaadteye aaaemoeo aaafryxr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1105908

Reference Citation

The crystal structure and related material properties of La5Sn3 were obtained from the Materials Project database (MP-ID: mp-1105908, 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_La5Sn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.61208378
_cell_length_b   9.61208574
_cell_length_c   6.95486367
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00002390
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La5Sn3
_chemical_formula_sum   'La10 Sn6'
_cell_volume   556.48611446
_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  0.99999900  1.0
  La  La2  1  0.33333300  0.66666700  0.50000100  1.0
  La  La3  1  0.66666700  0.33333300  0.50000000  1.0
  La  La4  1  0.73789747  0.73804020  0.75000000  1.0
  La  La5  1  0.26195980  -0.00014173  0.75000000  1.0
  La  La6  1  0.00014173  0.26210153  0.75000000  1.0
  La  La7  1  0.26195980  0.26210253  0.25000000  1.0
  La  La8  1  0.73789747  -0.00014173  0.25000000  1.0
  La  La9  1  0.00014173  0.73804020  0.25000000  1.0
  Sn  Sn10  1  0.38353918  0.38348012  0.75000000  1.0
  Sn  Sn11  1  0.61651988  0.00005906  0.75000000  1.0
  Sn  Sn12  1  -0.00005906  0.61646082  0.75000000  1.0
  Sn  Sn13  1  0.61651988  0.61646082  0.25000000  1.0
  Sn  Sn14  1  0.38353918  0.00005906  0.25000000  1.0
  Sn  Sn15  1  -0.00005906  0.38348012  0.25000000  1.0

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