Er5Sn3

传统材料 TRA

MP-ID: mp-31385 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Er5Sn3

MP-ID

mp-31385

Elements

Sites

Density

9.0519

g/cm³

Volume

437.49

Å³

Cell a

8.8344

Cell b

8.8344

Cell c

6.4727

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

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
11.57	7.6508	3.4	(1,0,-1,0)
23.25	3.8254	7.3	(2,0,-2,0)
27.56	3.2363	20.7	(0,0,0,2)
29.98	2.9806	29.1	(1,0,-1,2)
30.92	2.8918	30.2	(3,-1,-2,0)
30.92	2.8918	15.1	(2,-3,1,0)
33.95	2.6402	87.9	(3,-1,-2,1)
33.95	2.6402	43.9	(2,-3,1,1)
34.35	2.6106	100.0	(2,-1,-1,2)
35.19	2.5503	16.2	(3,0,-3,0)
35.19	2.5503	32.4	(3,-3,0,0)
36.36	2.4708	7.4	(2,0,-2,2)
42.61	2.1220	4.0	(4,-1,-3,0)
43.28	2.0903	3.4	(4,-2,-2,1)
43.28	2.0903	6.8	(2,2,-4,1)
44.96	2.0164	5.9	(4,-1,-3,1)
44.96	2.0164	3.0	(3,-4,1,1)
47.54	1.9127	1.7	(4,-4,0,0)
50.00	1.8243	17.5	(4,-2,-2,2)
50.00	1.8243	8.7	(2,-4,2,2)
51.50	1.7745	2.2	(4,-1,-3,2)
51.50	1.7745	1.1	(3,-4,1,2)
52.95	1.7293	18.9	(3,-1,-2,3)
52.95	1.7293	18.9	(2,-3,1,3)

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Energy Properties

Formation Energy/atom

-0.70858

eV/atom

Energy/atom

-5.06700

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.2993

eV/atom

Volume/atom

27.34

Å³

c/a Ratio

0.7327

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8050

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.001840

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 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

Er · 0.625

Related Tasks

Related computation task IDs (5)

aaadnlwb aaadtgkw aaaemrja aaaerwcl aaafokpc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31385

Reference Citation

The crystal structure and related material properties of Er5Sn3 were obtained from the Materials Project database (MP-ID: mp-31385, 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…

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Raw CIF Data

# generated using pymatgen
data_Er5Sn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.83443067
_cell_length_b   8.83442890
_cell_length_c   6.47268765
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999896
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er5Sn3
_chemical_formula_sum   'Er10 Sn6'
_cell_volume   437.49423333
_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
  Er  Er0  1  -0.00000000  0.76184421  0.75000000  1.0
  Er  Er1  1  0.00000000  0.23815579  0.25000000  1.0
  Er  Er2  1  0.76184421  0.76184421  0.25000000  1.0
  Er  Er3  1  0.76184421  0.00000000  0.75000000  1.0
  Er  Er4  1  0.23815579  0.23815579  0.75000000  1.0
  Er  Er5  1  0.23815579  -0.00000000  0.25000000  1.0
  Er  Er6  1  0.33333300  0.66666700  0.50000000  1.0
  Er  Er7  1  0.66666700  0.33333300  -0.00000000  1.0
  Er  Er8  1  0.66666700  0.33333300  0.50000000  1.0
  Er  Er9  1  0.33333300  0.66666700  -0.00000000  1.0
  Sn  Sn10  1  0.39458024  -0.00000000  0.75000000  1.0
  Sn  Sn11  1  0.39458024  0.39458024  0.25000000  1.0
  Sn  Sn12  1  -0.00000000  0.60541976  0.25000000  1.0
  Sn  Sn13  1  0.00000000  0.39458024  0.75000000  1.0
  Sn  Sn14  1  0.60541976  0.60541976  0.75000000  1.0
  Sn  Sn15  1  0.60541976  0.00000000  0.25000000  1.0

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