Er3Al10(SiOs2)2

高熵材料 HEA

MP-ID: mp-3293291 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Er3Al10(SiOs2)2

MP-ID

mp-3293291

Elements

Sites

Density

8.5702

g/cm³

Volume

615.64

Å³

Cell a

8.6347

Cell b

8.6347

Cell c

9.5347

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

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
15.06	5.8841	27.4	(1,0,-1,1)
18.61	4.7673	9.9	(0,0,0,2)
20.57	4.3173	1.6	(2,-1,-1,0)
23.80	3.7389	45.1	(2,0,-2,0)
25.59	3.4809	31.1	(2,0,-2,1)
27.88	3.2001	2.8	(2,-1,-1,2)
30.38	2.9420	50.0	(0,2,-2,2)
30.38	2.9420	100.0	(2,0,-2,2)
30.56	2.9250	7.0	(1,0,-1,3)
31.66	2.8264	13.4	(3,-1,-2,0)
36.03	2.4926	3.3	(3,0,-3,0)
36.97	2.4312	20.2	(3,-1,-2,2)
37.13	2.4216	39.1	(2,0,-2,3)
37.29	2.4116	19.6	(3,0,-3,1)
37.74	2.3837	36.3	(0,0,0,4)
40.85	2.2089	5.6	(3,0,-3,2)
41.85	2.1587	77.0	(4,-2,-2,0)
45.11	2.0100	26.6	(2,0,-2,4)
46.16	1.9665	21.9	(4,-2,-2,2)
46.29	1.9614	10.1	(3,0,-3,3)
48.71	1.8695	9.3	(4,0,-4,0)
49.32	1.8478	1.9	(1,0,-1,5)
50.06	1.8222	4.3	(2,1,-3,4)
50.06	1.8222	2.1	(3,-1,-2,4)

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Energy Properties

Formation Energy/atom

-0.72128

eV/atom

Energy/atom

-21.69947

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.6995

eV/atom

Volume/atom

16.20

Å³

c/a Ratio

1.1042

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0031

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.526

Element Family

PostTransition-Noble

Solute Fraction

0.474

Interstitial Fraction

0.105

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1943

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9292

J/mol·K

Ω Parameter

3.3764

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.918%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3074

smaller = more stable mixing

VEC

5.579

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.851

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8615

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjtb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293291

Reference Citation

The crystal structure and related material properties of Er3Al10(SiOs2)2 were obtained from the Materials Project database (MP-ID: mp-3293291, 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_Er3Al10(SiOs2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.63465712
_cell_length_b   8.63465757
_cell_length_c   9.53465817
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999829
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er3Al10(SiOs2)2
_chemical_formula_sum   'Er6 Al20 Si4 Os8'
_cell_volume   615.63879956
_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  0.19590822  0.39181444  0.25000000  1.0
  Er  Er1  1  0.80409178  0.60818556  0.75000000  1.0
  Er  Er2  1  0.60818556  0.80409178  0.25000000  1.0
  Er  Er3  1  0.39181444  0.19590822  0.75000000  1.0
  Er  Er4  1  0.19590822  0.80409178  0.25000000  1.0
  Er  Er5  1  0.80409178  0.19590822  0.75000000  1.0
  Al  Al6  1  0.16495282  0.32990565  0.57584340  1.0
  Al  Al7  1  0.83504718  0.67009435  0.42415660  1.0
  Al  Al8  1  0.67009435  0.83504718  0.57584340  1.0
  Al  Al9  1  0.83504718  0.67009435  0.07584340  1.0
  Al  Al10  1  0.32990565  0.16495282  0.42415660  1.0
  Al  Al11  1  0.16495282  0.32990565  0.92415660  1.0
  Al  Al12  1  0.16495282  0.83504718  0.57584340  1.0
  Al  Al13  1  0.32990565  0.16495282  0.07584340  1.0
  Al  Al14  1  0.83504718  0.16495282  0.42415660  1.0
  Al  Al15  1  0.67009435  0.83504718  0.92415660  1.0
  Al  Al16  1  0.83504718  0.16495282  0.07584340  1.0
  Al  Al17  1  0.16495282  0.83504718  0.92415660  1.0
  Al  Al18  1  0.56357082  0.12714265  0.25000000  1.0
  Al  Al19  1  0.43642918  0.87285735  0.75000000  1.0
  Al  Al20  1  0.87285735  0.43642918  0.25000000  1.0
  Al  Al21  1  0.12714265  0.56357082  0.75000000  1.0
  Al  Al22  1  0.56357082  0.43642918  0.25000000  1.0
  Al  Al23  1  0.43642918  0.56357082  0.75000000  1.0
  Al  Al24  1  0.00000000  0.00000000  0.25000000  1.0
  Al  Al25  1  0.00000000  0.00000000  0.75000000  1.0
  Si  Si26  1  0.33333300  0.66666700  0.03641617  1.0
  Si  Si27  1  0.66666700  0.33333300  0.96358383  1.0
  Si  Si28  1  0.66666700  0.33333300  0.53641617  1.0
  Si  Si29  1  0.33333300  0.66666700  0.46358383  1.0
  Os  Os30  1  0.50000000  0.00000000  0.00000000  1.0
  Os  Os31  1  0.00000000  0.50000000  0.00000000  1.0
  Os  Os32  1  0.50000000  0.00000000  0.50000000  1.0
  Os  Os33  1  0.50000000  0.50000000  0.00000000  1.0
  Os  Os34  1  0.00000000  0.50000000  0.50000000  1.0
  Os  Os35  1  0.50000000  0.50000000  0.50000000  1.0
  Os  Os36  1  0.00000000  0.00000000  0.00000000  1.0
  Os  Os37  1  0.00000000  0.00000000  0.50000000  1.0

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