Er5Si3

传统材料 TRA

MP-ID: mp-31167 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Er5Si3

MP-ID

mp-31167

Elements

Sites

Density

8.1248

g/cm³

Volume

376.28

Å³

Cell a

8.3221

Cell b

8.3221

Cell c

6.2737

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
21.35	4.1610	12.8	(2,-1,-1,0)
24.71	3.6036	36.7	(2,0,-2,0)
25.69	3.4676	50.7	(2,-1,-1,1)
28.45	3.1368	6.8	(0,0,0,2)
31.09	2.8762	55.1	(1,0,-1,2)
32.88	2.7240	53.5	(3,-1,-2,0)
35.85	2.5048	61.9	(1,1,-2,2)
35.85	2.5048	31.0	(2,-1,-1,2)
35.94	2.4987	100.0	(3,-1,-2,1)
37.43	2.4024	38.6	(3,0,-3,0)
43.50	2.0805	2.4	(4,-2,-2,0)
45.96	1.9748	1.9	(4,-2,-2,1)
47.68	1.9073	4.1	(3,0,-3,2)
48.73	1.8685	9.4	(2,-1,-1,3)
50.66	1.8018	2.0	(0,4,-4,0)
50.66	1.8018	4.0	(4,0,-4,0)
52.80	1.7338	29.9	(4,-2,-2,2)
54.43	1.6857	16.2	(4,-1,-3,2)
55.39	1.6588	28.9	(3,-1,-2,3)
55.58	1.6534	7.2	(5,-2,-3,0)
57.66	1.5988	17.2	(5,-2,-3,1)
58.71	1.5727	22.9	(5,-1,-4,0)
58.88	1.5684	11.5	(0,0,0,4)
59.13	1.5624	33.1	(4,0,-4,2)

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Energy Properties

Formation Energy/atom

-0.77823

eV/atom

Energy/atom

-25.27179

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.2718

eV/atom

Volume/atom

23.52

Å³

c/a Ratio

0.7539

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Er · 0.625

Element Family

N/A

Solute Fraction

0.375

Interstitial Fraction

0.375

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)

aaadnnzi aaadraax aaaelaba aaaetoro aaafxall

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31167

Reference Citation

The crystal structure and related material properties of Er5Si3 were obtained from the Materials Project database (MP-ID: mp-31167, 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_Er5Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.32205932
_cell_length_b   8.32205946
_cell_length_c   6.27368241
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999946
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er5Si3
_chemical_formula_sum   'Er10 Si6'
_cell_volume   376.28316234
_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  0.75769394  0.75000000  1.0
  Er  Er1  1  -0.00000000  0.24230606  0.25000000  1.0
  Er  Er2  1  0.75769394  0.75769394  0.25000000  1.0
  Er  Er3  1  0.75769394  -0.00000000  0.75000000  1.0
  Er  Er4  1  0.24230606  0.24230606  0.75000000  1.0
  Er  Er5  1  0.24230606  -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
  Si  Si10  1  0.39417330  -0.00000000  0.75000000  1.0
  Si  Si11  1  0.39417330  0.39417330  0.25000000  1.0
  Si  Si12  1  0.00000000  0.60582670  0.25000000  1.0
  Si  Si13  1  -0.00000000  0.39417330  0.75000000  1.0
  Si  Si14  1  0.60582670  0.60582670  0.75000000  1.0
  Si  Si15  1  0.60582670  -0.00000000  0.25000000  1.0

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