Y4ErTm5Ir4

高熵材料 HEA

MP-ID: mp-3293821 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Y4ErTm5Ir4

MP-ID

mp-3293821

Elements

Sites

Density

9.9885

g/cm³

Volume

355.17

Å³

Cell a

6.4446

Cell b

7.1486

Cell c

8.4184

α Angle

96.67

β Angle

112.61

γ Angle

90.02

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
14.89	5.9501	41.3	(1,0,-1)
14.91	5.9421	40.2	(1,0,0)
19.00	4.6702	12.9	(1,1,-1)
19.01	4.6687	13.3	(1,-1,0)
19.94	4.4538	59.9	(1,-1,-1)
19.96	4.4485	58.9	(1,1,0)
23.07	3.8547	3.1	(0,0,2)
24.35	3.6560	21.3	(1,1,-2)
24.38	3.6516	21.2	(1,-1,1)
25.11	3.5458	1.7	(0,2,0)
26.31	3.3875	11.3	(0,2,-1)
28.68	3.1128	30.6	(1,-2,0)
28.68	3.1126	30.4	(1,2,-1)
29.01	3.0776	1.2	(0,2,1)
29.95	2.9835	2.5	(1,-2,-1)
29.97	2.9813	2.5	(1,2,0)
30.04	2.9750	5.4	(2,0,-2)
30.08	2.9710	5.3	(2,0,0)
30.46	2.9342	37.4	(2,-1,-1)
30.48	2.9331	37.2	(2,1,-1)
31.97	2.7997	21.6	(1,2,-2)
31.98	2.7982	21.4	(1,-2,1)
32.06	2.7918	16.8	(2,1,-2)
32.07	2.7907	43.3	(0,2,-2)

Get direct link

Energy Properties

Formation Energy/atom

-0.76744

eV/atom

Energy/atom

-36.49762

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.4976

eV/atom

Volume/atom

25.37

Å³

c/a Ratio

1.3063

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0047

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

Tm · 0.357

Element Family

Lanthanide

Solute Fraction

0.643

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2721

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5762

J/mol·K

Ω Parameter

1.1803

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.276%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4352

smaller = more stable mixing

VEC

8.929

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.589

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9176

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfknl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293821

Reference Citation

The crystal structure and related material properties of Y4ErTm5Ir4 were obtained from the Materials Project database (MP-ID: mp-3293821, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Y4ErTm5Ir4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44454600
_cell_length_b   7.14859339
_cell_length_c   8.41840397
_cell_angle_alpha   96.67292040
_cell_angle_beta   112.60998543
_cell_angle_gamma   90.01627872
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y4ErTm5Ir4
_chemical_formula_sum   'Y4 Er1 Tm5 Ir4'
_cell_volume   355.17059141
_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
  Y  Y0  1  0.97329483  0.91972422  0.18825403  1.0
  Y  Y1  1  0.78444152  0.58009470  0.81154395  1.0
  Y  Y2  1  0.02697151  0.08055379  0.81166846  1.0
  Y  Y3  1  0.21566856  0.41952771  0.18902662  1.0
  Er  Er4  1  0.64713070  0.81679721  0.43825946  1.0
  Tm  Tm5  1  0.20890361  0.68311573  0.56192204  1.0
  Tm  Tm6  1  0.35304810  0.18334809  0.56218210  1.0
  Tm  Tm7  1  0.79134578  0.31706753  0.43812126  1.0
  Tm  Tm8  1  0.43039323  0.74975959  0.99970043  1.0
  Tm  Tm9  1  0.56921918  0.25005023  0.00003311  1.0
  Ir  Ir10  1  0.82112758  0.57247356  0.22029698  1.0
  Ir  Ir11  1  0.60019147  0.92735599  0.78006283  1.0
  Ir  Ir12  1  0.17867666  0.42713740  0.77857372  1.0
  Ir  Ir13  1  0.39958629  0.07299125  0.22035402  1.0

Get direct link