La7Tb(YbIr2)2

高熵材料 HEA

MP-ID: mp-3295427 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

La7Tb(YbIr2)2

MP-ID

mp-3295427

Elements

Sites

Density

9.1110

g/cm³

Volume

409.39

Å³

Cell a

6.7482

Cell b

7.3319

Cell c

8.9761

α Angle

95.43

β Angle

112.08

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
10.69	8.2743	19.4	(0,0,1)
14.17	6.2487	8.2	(1,0,-1)
18.34	4.8384	3.3	(1,1,-1)
19.06	4.6574	100.0	(1,-1,-1)
21.48	4.1371	21.2	(0,0,2)
23.29	3.8195	22.3	(1,1,-2)
25.67	3.4704	1.2	(0,2,-1)
27.72	3.2180	6.1	(0,2,1)
27.85	3.2039	27.1	(1,-2,0)
28.57	3.1243	3.7	(2,0,-2)
28.82	3.0981	16.1	(1,-2,-1)
29.16	3.0623	52.8	(2,1,-1)
30.07	2.9716	94.7	(1,0,-3)
30.69	2.9129	60.1	(2,1,-2)
30.96	2.8884	51.2	(1,2,-2)
30.99	2.8858	44.3	(0,2,-2)
31.45	2.8445	22.5	(1,1,-3)
31.58	2.8327	62.2	(2,-1,-2)
32.46	2.7581	27.2	(0,0,3)
33.55	2.6710	65.1	(1,-2,-2)
33.59	2.6678	37.0	(1,-1,-3)
33.59	2.6678	37.0	(1,1,2)
34.30	2.6148	62.1	(2,0,-3)
34.40	2.6068	51.4	(0,2,2)

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Energy Properties

Formation Energy/atom

-0.64803

eV/atom

Energy/atom

-37.92917

eV/atom

Energy above Hull

0.0311

eV/atom

Uncorrected Energy

-37.9292

eV/atom

Volume/atom

29.24

Å³

c/a Ratio

1.3301

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3794

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000930

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1710

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7357

J/mol·K

Ω Parameter

0.7014

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.474%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4969

smaller = more stable mixing

VEC

6.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.933

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8447

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmxf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295427

Reference Citation

The crystal structure and related material properties of La7Tb(YbIr2)2 were obtained from the Materials Project database (MP-ID: mp-3295427, 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_La7Tb(YbIr2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74821436
_cell_length_b   7.33189398
_cell_length_c   8.97605175
_cell_angle_alpha   95.42928108
_cell_angle_beta   112.08001473
_cell_angle_gamma   90.00000016
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La7Tb(YbIr2)2
_chemical_formula_sum   'La7 Tb1 Yb2 Ir4'
_cell_volume   409.38785873
_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  0.01359025  0.09013015  0.81979307  1.0
  La  La1  1  0.19379718  0.40986985  0.18020693  1.0
  La  La2  1  0.64923706  0.81862766  0.42974105  1.0
  La  La3  1  0.21949601  0.68137234  0.57025895  1.0
  La  La4  1  0.34904371  0.18010890  0.56857608  1.0
  La  La5  1  0.78046862  0.31989110  0.43142392  1.0
  La  La6  1  0.44342838  0.75000000  0.00000000  1.0
  Tb  Tb7  1  0.56441081  0.25000000  1.00000000  1.0
  Yb  Yb8  1  0.98504667  0.91369798  0.18124452  1.0
  Yb  Yb9  1  0.80380215  0.58630202  0.81875548  1.0
  Ir  Ir10  1  0.82265115  0.56716543  0.22538641  1.0
  Ir  Ir11  1  0.59726374  0.93283457  0.77461359  1.0
  Ir  Ir12  1  0.18166033  0.42398493  0.78555539  1.0
  Ir  Ir13  1  0.39610493  0.07601507  0.21444461  1.0

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