La4Tb6Ir3Ru

高熵材料 HEA

MP-ID: mp-3293864 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

La4Tb6Ir3Ru

MP-ID

mp-3293864

Elements

Sites

Density

9.3209

g/cm³

Volume

389.60

Å³

Cell a

6.6318

Cell b

7.1923

Cell c

8.8143

α Angle

96.03

β Angle

111.14

γ Angle

90.10

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
10.83	8.1682	6.5	(0,0,1)
12.39	7.1459	4.1	(0,1,0)
14.33	6.1799	36.8	(1,0,0)
14.50	6.1088	12.6	(1,0,-1)
15.52	5.7083	2.0	(0,1,-1)
17.39	5.0995	2.4	(0,1,1)
18.58	4.7763	7.7	(1,-1,0)
18.70	4.7442	1.6	(1,1,-1)
19.39	4.5787	69.9	(1,1,0)
19.52	4.5487	59.2	(1,-1,-1)
21.28	4.1744	2.5	(1,0,-2)
21.76	4.0841	20.4	(0,0,2)
23.42	3.7982	12.7	(1,-1,1)
23.73	3.7493	10.6	(1,1,-2)
23.84	3.7327	1.5	(0,1,-2)
24.92	3.5730	2.6	(0,2,0)
25.34	3.5148	3.0	(1,1,1)
25.63	3.4752	1.4	(1,-1,-2)
26.06	3.4188	1.8	(0,2,-1)
28.31	3.1520	28.8	(1,-2,0)
28.38	3.1453	11.0	(0,2,1)
28.40	3.1430	30.6	(1,2,-1)
28.90	3.0899	2.1	(2,0,0)
29.24	3.0544	7.3	(2,0,-2)

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Energy Properties

Formation Energy/atom

-0.61535

eV/atom

Energy/atom

-35.53251

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.5325

eV/atom

Volume/atom

27.83

Å³

c/a Ratio

1.3291

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.5058

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001300

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3065

J/mol·K

Ω Parameter

1.5466

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.578%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4969

smaller = more stable mixing

VEC

7.214

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.076

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8942

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkpc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293864

Reference Citation

The crystal structure and related material properties of La4Tb6Ir3Ru were obtained from the Materials Project database (MP-ID: mp-3293864, 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_La4Tb6Ir3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.63178459
_cell_length_b   7.19225321
_cell_length_c   8.81427801
_cell_angle_alpha   96.03169232
_cell_angle_beta   111.13951414
_cell_angle_gamma   90.09585796
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4Tb6Ir3Ru
_chemical_formula_sum   'La4 Tb6 Ir3 Ru1'
_cell_volume   389.60089590
_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  0.97346224  0.90202599  0.19677147  1.0
  La  La1  1  0.78253253  0.58509684  0.80838757  1.0
  La  La2  1  0.02095789  0.08781959  0.80825232  1.0
  La  La3  1  0.21595628  0.41362348  0.19259986  1.0
  Tb  Tb4  1  0.64071953  0.81757713  0.43390366  1.0
  Tb  Tb5  1  0.20795534  0.68398159  0.56959049  1.0
  Tb  Tb6  1  0.35549144  0.18460677  0.56561028  1.0
  Tb  Tb7  1  0.78849098  0.31684511  0.42925647  1.0
  Tb  Tb8  1  0.42995802  0.75178202  0.99874307  1.0
  Tb  Tb9  1  0.56961461  0.24768975  0.00073586  1.0
  Ir  Ir10  1  0.58747181  0.92548724  0.76877279  1.0
  Ir  Ir11  1  0.18293753  0.42494255  0.77752398  1.0
  Ir  Ir12  1  0.40908415  0.07520875  0.22760357  1.0
  Ru  Ru13  1  0.83536765  0.58331320  0.22224761  1.0

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