YbY3TmIr3

高熵材料 HEA

MP-ID: mp-3295611 · Space group: Pcc2 (#27)

Materials Project API

Basic Information

Formula

YbY3TmIr3

MP-ID

mp-3295611

Elements

Sites

Density

10.6341

g/cm³

Volume

740.37

Å³

Cell a

10.7739

Cell b

10.8311

Cell c

6.3446

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pcc2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
8.16	10.8311	17.0	(0,1,0)
16.37	5.4155	35.2	(0,2,0)
16.46	5.3870	10.6	(2,0,0)
18.18	4.8806	3.9	(1,1,1)
18.34	4.8387	1.0	(1,2,0)
18.39	4.8233	3.3	(2,1,0)
23.12	3.8475	50.6	(1,2,1)
23.16	3.8397	93.1	(2,1,1)
23.29	3.8192	38.8	(2,2,0)
24.79	3.5913	1.4	(3,0,0)
26.03	3.4233	9.9	(1,3,0)
26.14	3.4088	2.6	(3,1,0)
27.25	3.2721	1.1	(2,2,1)
28.13	3.1723	11.0	(0,0,2)
29.34	3.0444	3.8	(0,1,2)
29.65	3.0127	55.1	(1,3,1)
29.75	3.0028	38.2	(3,1,1)
30.51	2.9297	1.0	(1,1,2)
32.72	2.7373	33.3	(0,2,2)
32.76	2.7336	25.5	(2,0,2)
33.04	2.7114	47.8	(2,3,1)
33.09	2.7069	66.4	(3,2,1)
33.79	2.6530	56.6	(1,2,2)
33.82	2.6504	89.2	(2,1,2)

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Energy Properties

Formation Energy/atom

-0.91011

eV/atom

Energy/atom

-37.11877

eV/atom

Energy above Hull

0.0027

eV/atom

Uncorrected Energy

-37.1188

eV/atom

Volume/atom

23.14

Å³

c/a Ratio

0.5889

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0463

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

Y · 0.375

Element Family

4d-TM

Solute Fraction

0.625

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2555

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.4381

J/mol·K

Ω Parameter

0.6735

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.589%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4849

smaller = more stable mixing

VEC

7.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.022

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9056

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfneh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295611

Reference Citation

The crystal structure and related material properties of YbY3TmIr3 were obtained from the Materials Project database (MP-ID: mp-3295611, 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

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Raw CIF Data

# generated using pymatgen
data_YbY3TmIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.77390070
_cell_length_b   10.83107981
_cell_length_c   6.34463290
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbY3TmIr3
_chemical_formula_sum   'Yb4 Y12 Tm4 Ir12'
_cell_volume   740.37410975
_cell_formula_units_Z   4
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  0.29066189  0.08558824  0.38089564  1.0
  Yb  Yb1  1  0.29066189  0.91441176  0.88089564  1.0
  Yb  Yb2  1  0.70933811  0.08558824  0.88089564  1.0
  Yb  Yb3  1  0.70933811  0.91441176  0.38089564  1.0
  Y  Y4  1  0.58756223  0.79616194  0.88188737  1.0
  Y  Y5  1  0.58756223  0.20383806  0.38188737  1.0
  Y  Y6  1  0.41243777  0.79616194  0.38188737  1.0
  Y  Y7  1  0.41243777  0.20383806  0.88188737  1.0
  Y  Y8  1  0.21046476  0.41227198  0.62167522  1.0
  Y  Y9  1  0.21046476  0.58772802  0.12167522  1.0
  Y  Y10  1  0.78953524  0.41227198  0.12167522  1.0
  Y  Y11  1  0.78953524  0.58772802  0.62167522  1.0
  Y  Y12  1  0.91161595  0.71140776  0.12411166  1.0
  Y  Y13  1  0.91161595  0.28859224  0.62411166  1.0
  Y  Y14  1  0.08838405  0.71140776  0.62411166  1.0
  Y  Y15  1  0.08838405  0.28859224  0.12411166  1.0
  Tm  Tm16  1  0.00000000  0.00000000  0.49265091  1.0
  Tm  Tm17  1  0.00000000  0.00000000  0.99265091  1.0
  Tm  Tm18  1  0.50000000  0.50000000  0.99229477  1.0
  Tm  Tm19  1  0.50000000  0.50000000  0.49229477  1.0
  Ir  Ir20  1  0.85527769  0.15668991  0.24869687  1.0
  Ir  Ir21  1  0.85527769  0.84331009  0.74869687  1.0
  Ir  Ir22  1  0.14472231  0.15668991  0.74869687  1.0
  Ir  Ir23  1  0.14472231  0.84331009  0.24869687  1.0
  Ir  Ir24  1  0.65004891  0.35121035  0.74524832  1.0
  Ir  Ir25  1  0.65004891  0.64878965  0.24524832  1.0
  Ir  Ir26  1  0.34995109  0.35121035  0.24524832  1.0
  Ir  Ir27  1  0.34995109  0.64878965  0.74524832  1.0
  Ir  Ir28  1  0.50000000  0.00000000  0.13048187  1.0
  Ir  Ir29  1  0.50000000  0.00000000  0.63048187  1.0
  Ir  Ir30  1  0.00000000  0.50000000  0.87954229  1.0
  Ir  Ir31  1  0.00000000  0.50000000  0.37954229  1.0

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