Y2Er3Ru2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295349 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Y2Er3Ru2

MP-ID

mp-3295349

Elements

Sites

Density

8.2934

g/cm³

Volume

353.09

Å³

Cell a

6.2821

Cell b

7.2598

Cell c

8.4170

α Angle

96.96

β Angle

111.91

γ Angle

90.00

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

Packing Fraction

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
11.43	7.7421	2.2	(0,0,1)
15.22	5.8212	46.2	(1,0,0)
19.13	4.6390	17.6	(1,1,-1)
20.08	4.4212	24.7	(1,1,0)
22.97	3.8710	1.2	(0,0,2)
24.40	3.6479	2.3	(1,-1,1)
24.74	3.5988	14.0	(0,2,0)
28.42	3.1410	3.5	(2,0,-1)
28.51	3.1306	62.9	(1,2,-1)
28.69	3.1117	8.7	(0,2,1)
29.82	2.9960	6.1	(1,2,0)
30.72	2.9106	3.8	(2,0,0)
31.07	2.8788	45.6	(2,1,-1)
31.07	2.8788	45.6	(2,-1,-1)
31.66	2.8263	29.1	(0,2,-2)
31.77	2.8169	39.0	(1,2,-2)
32.23	2.7777	100.0	(1,0,2)
32.61	2.7456	19.1	(2,1,-2)
33.18	2.6998	36.5	(1,-1,2)
33.78	2.6534	47.1	(2,1,0)
34.76	2.5807	6.3	(0,0,3)
35.24	2.5469	42.2	(1,2,1)
36.00	2.4950	52.6	(1,1,2)
36.23	2.4791	59.2	(0,2,2)

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Energy Properties

Formation Energy/atom

-0.38071

eV/atom

Energy/atom

-27.98823

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.9882

eV/atom

Volume/atom

25.22

Å³

c/a Ratio

1.3399

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0030

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

Er · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0790

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9707

J/mol·K

Ω Parameter

1.2370

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.860%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4374

smaller = more stable mixing

VEC

8.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.730

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9821

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmuf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295349

Reference Citation

The crystal structure and related material properties of Y2Er3Ru2 were obtained from the Materials Project database (MP-ID: mp-3295349, 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_Y2Er3Ru2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28205161
_cell_length_b   7.25981165
_cell_length_c   8.41702141
_cell_angle_alpha   96.96220986
_cell_angle_beta   111.91158683
_cell_angle_gamma   89.99999572
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2Er3Ru2
_chemical_formula_sum   'Y4 Er6 Ru4'
_cell_volume   353.08767793
_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
  Y  Y0  1  0.79062213  0.58530072  0.81068769  1.0
  Y  Y1  1  0.97993444  0.91469928  0.18931231  1.0
  Y  Y2  1  0.20937787  0.41469928  0.18931231  1.0
  Y  Y3  1  0.02006556  0.08530072  0.81068769  1.0
  Er  Er4  1  0.20330701  0.68468327  0.56845822  1.0
  Er  Er5  1  0.63484879  0.81531673  0.43154178  1.0
  Er  Er6  1  0.79669299  0.31531673  0.43154178  1.0
  Er  Er7  1  0.36515121  0.18468327  0.56845822  1.0
  Er  Er8  1  0.42084936  0.75000000  0.00000000  1.0
  Er  Er9  1  0.57915064  0.25000000  1.00000000  1.0
  Ru  Ru10  1  0.59528722  0.92339227  0.77607168  1.0
  Ru  Ru11  1  0.81921454  0.57660773  0.22392832  1.0
  Ru  Ru12  1  0.40471278  0.07660773  0.22392832  1.0
  Ru  Ru13  1  0.18078546  0.42339227  0.77607168  1.0

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