Yb8Er2Ir3Ru

高熵材料 HEA

MP-ID: mp-3293901 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Yb8Er2Ir3Ru

MP-ID

mp-3293901

Elements

Sites

Density

11.2332

g/cm³

Volume

354.27

Å³

Cell a

6.3792

Cell b

7.2517

Cell c

8.3567

α Angle

97.20

β Angle

112.34

γ Angle

90.04

Space Group

Point Group

Crystal System

Triclinic

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
11.56	7.6582	28.7	(0,0,1)
12.32	7.1846	3.7	(0,1,0)
15.04	5.8924	13.4	(1,0,0)
15.05	5.8853	2.8	(1,0,-1)
15.73	5.6352	2.2	(0,1,-1)
18.04	4.9173	1.9	(0,1,1)
18.97	4.6783	3.2	(1,-1,0)
18.99	4.6729	1.9	(1,1,-1)
19.98	4.4430	62.1	(1,1,0)
19.99	4.4415	57.4	(1,-1,-1)
22.32	3.9827	4.5	(1,0,-2)
23.23	3.8291	4.8	(0,0,2)
24.34	3.6567	1.7	(1,-1,1)
24.38	3.6506	1.6	(1,1,-2)
24.82	3.5872	1.0	(0,1,-2)
25.93	3.4365	3.1	(0,2,-1)
26.69	3.3403	1.3	(1,1,1)
26.71	3.3371	1.2	(1,-1,-2)
27.97	3.1896	1.2	(2,0,-1)
28.41	3.1416	48.1	(1,-2,0)
28.43	3.1394	40.8	(1,2,-1)
28.85	3.0948	23.9	(0,2,1)
29.80	2.9980	20.4	(1,-2,-1)
29.80	2.9980	8.0	(1,2,0)

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Energy Properties

Formation Energy/atom

-0.69604

eV/atom

Energy/atom

-39.45236

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.4524

eV/atom

Volume/atom

25.30

Å³

c/a Ratio

1.3100

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0198

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Yb · 0.571

Element Family

Lanthanide

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.903%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4866

smaller = more stable mixing

VEC

12.214

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkqn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293901

Reference Citation

The crystal structure and related material properties of Yb8Er2Ir3Ru were obtained from the Materials Project database (MP-ID: mp-3293901, 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_Yb8Er2Ir3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37919363
_cell_length_b   7.25170470
_cell_length_c   8.35666214
_cell_angle_alpha   97.19706425
_cell_angle_beta   112.33533847
_cell_angle_gamma   90.03720694
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb8Er2Ir3Ru
_chemical_formula_sum   'Yb8 Er2 Ir3 Ru1'
_cell_volume   354.26830347
_cell_formula_units_Z   1
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
  Yb  Yb0  1  0.80346900  0.57857632  0.82816692  1.0
  Yb  Yb1  1  0.97092635  0.92114258  0.17047681  1.0
  Yb  Yb2  1  0.20043187  0.42204188  0.17196305  1.0
  Yb  Yb3  1  0.02990164  0.08051664  0.82821967  1.0
  Yb  Yb4  1  0.20111699  0.67785350  0.56603286  1.0
  Yb  Yb5  1  0.63795099  0.82017648  0.43699649  1.0
  Yb  Yb6  1  0.79948893  0.31829284  0.43544478  1.0
  Yb  Yb7  1  0.36349208  0.18030913  0.56433453  1.0
  Er  Er8  1  0.43505596  0.74850917  0.99908936  1.0
  Er  Er9  1  0.56211055  0.25232256  0.99823539  1.0
  Ir  Ir10  1  0.60325903  0.92377397  0.78772126  1.0
  Ir  Ir11  1  0.81313542  0.57674736  0.21342331  1.0
  Ir  Ir12  1  0.39740885  0.07526414  0.21263320  1.0
  Ru  Ru13  1  0.18225335  0.42447543  0.78726136  1.0

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