La3Y5(TmIr2)2

高熵材料 HEA

MP-ID: mp-3295449 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

La3Y5(TmIr2)2

MP-ID

mp-3295449

Elements

Sites

Density

8.5707

g/cm³

Volume

381.29

Å³

Cell a

6.6163

Cell b

7.1837

Cell c

8.6849

α Angle

96.18

β Angle

111.55

γ Angle

90.21

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
11.03	8.0222	100.0	(0,0,1)
14.41	6.1471	25.2	(1,0,0)
14.56	6.0854	27.9	(1,0,-1)
18.61	4.7685	2.5	(1,-1,0)
18.76	4.7305	1.7	(1,1,-1)
19.50	4.5527	65.0	(1,1,0)
19.57	4.5354	84.9	(1,-1,-1)
21.51	4.1303	4.9	(1,0,-2)
22.16	4.0111	44.2	(0,0,2)
23.61	3.7684	40.7	(1,-1,1)
23.91	3.7215	29.7	(1,1,-2)
24.96	3.5671	2.1	(0,2,0)
26.12	3.4113	2.3	(0,2,-1)
26.95	3.3078	3.8	(2,0,-1)
28.33	3.1499	16.1	(1,-2,0)
28.46	3.1362	10.9	(1,2,-1)
29.35	3.0427	2.5	(2,0,-2)
29.54	3.0244	18.1	(1,2,0)
29.56	3.0217	19.8	(1,-2,-1)
29.75	3.0032	35.7	(2,-1,-1)
29.80	2.9986	30.8	(2,1,-1)
30.79	2.9035	43.9	(1,0,2)
31.14	2.8720	62.6	(2,-1,0)
31.15	2.8711	52.2	(1,0,-3)

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Energy Properties

Formation Energy/atom

-0.70632

eV/atom

Energy/atom

-34.31217

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.3122

eV/atom

Volume/atom

27.23

Å³

c/a Ratio

1.3127

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0729

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000190

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.357

Element Family

4d-TM

Solute Fraction

0.643

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3337

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0887

J/mol·K

Ω Parameter

0.5974

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.205%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4591

smaller = more stable mixing

VEC

6.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.020

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9621

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmyb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295449

Reference Citation

The crystal structure and related material properties of La3Y5(TmIr2)2 were obtained from the Materials Project database (MP-ID: mp-3295449, 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_La3Y5(TmIr2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61629937
_cell_length_b   7.18373877
_cell_length_c   8.68487995
_cell_angle_alpha   96.18273813
_cell_angle_beta   111.54824957
_cell_angle_gamma   90.21267063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3Y5(TmIr2)2
_chemical_formula_sum   'La3 Y5 Tm2 Ir4'
_cell_volume   381.28852307
_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
  La  La0  1  0.97921800  0.91309510  0.19401051  1.0
  La  La1  1  0.78352528  0.58588403  0.81158997  1.0
  La  La2  1  0.02479900  0.08771128  0.81012238  1.0
  Y  Y3  1  0.21673032  0.41929874  0.18838240  1.0
  Y  Y4  1  0.63869281  0.81478151  0.43204371  1.0
  Y  Y5  1  0.20796953  0.67931251  0.56600006  1.0
  Y  Y6  1  0.35603428  0.18656150  0.56511962  1.0
  Y  Y7  1  0.78359980  0.31641309  0.42823260  1.0
  Tm  Tm8  1  0.43547452  0.74930407  0.00099430  1.0
  Tm  Tm9  1  0.56746049  0.25002121  0.00268515  1.0
  Ir  Ir10  1  0.82167588  0.57052946  0.21619674  1.0
  Ir  Ir11  1  0.59145388  0.92557886  0.77568057  1.0
  Ir  Ir12  1  0.18767188  0.42703507  0.78939177  1.0
  Ir  Ir13  1  0.40569633  0.07447256  0.21955024  1.0

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