La2Y3Rh2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295747 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

La2Y3Rh2

MP-ID

mp-3295747

Elements

Sites

Density

6.3198

g/cm³

Volume

394.31

Å³

Cell a

6.6114

Cell b

7.1579

Cell c

9.0093

α Angle

95.75

β Angle

111.53

γ Angle

90.00

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

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
10.62	8.3321	15.3	(0,0,1)
18.70	4.7453	5.0	(1,1,-1)
19.46	4.5623	80.1	(1,1,0)
21.33	4.1661	52.2	(0,0,2)
23.47	3.7910	4.8	(1,1,-2)
25.27	3.5249	13.6	(1,-1,-2)
26.15	3.4075	1.4	(0,2,-1)
28.32	3.1519	21.9	(0,2,1)
28.48	3.1337	22.4	(1,2,-1)
29.06	3.0727	2.2	(2,0,-2)
29.06	3.0727	2.2	(2,0,0)
29.50	3.0275	15.4	(1,2,0)
29.50	3.0275	15.4	(1,-2,-1)
29.80	2.9980	94.8	(2,1,-1)
30.03	2.9761	74.9	(1,0,-3)
30.03	2.9761	74.9	(1,0,2)
31.25	2.8627	49.4	(2,1,-2)
31.25	2.8627	49.4	(2,-1,0)
31.25	2.8622	59.6	(0,2,-2)
31.42	2.8470	85.0	(1,2,-2)
31.45	2.8448	24.6	(1,1,-3)
31.45	2.8448	24.6	(1,-1,2)
32.19	2.7810	100.0	(2,1,0)
32.23	2.7774	34.4	(0,0,3)

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Energy Properties

Formation Energy/atom

-0.58764

eV/atom

Energy/atom

-24.68804

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.6880

eV/atom

Volume/atom

28.16

Å³

c/a Ratio

1.3627

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.6382

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001620

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.429

Element Family

4d-TM

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0790

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9707

J/mol·K

Ω Parameter

0.3888

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.198%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5030

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.396

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9821

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnjn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295747

Reference Citation

The crystal structure and related material properties of La2Y3Rh2 were obtained from the Materials Project database (MP-ID: mp-3295747, 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_La2Y3Rh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61140459
_cell_length_b   7.15787634
_cell_length_c   9.00929953
_cell_angle_alpha   95.75189061
_cell_angle_beta   111.52586660
_cell_angle_gamma   89.99999209
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Y3Rh2
_chemical_formula_sum   'La4 Y6 Rh4'
_cell_volume   394.30695016
_cell_formula_units_Z   2
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  0.98024229  0.90921190  0.19544121  1.0
  La  La1  1  0.78480008  0.59078810  0.80455879  1.0
  La  La2  1  0.01975771  0.09078810  0.80455879  1.0
  La  La3  1  0.21519992  0.40921190  0.19544121  1.0
  Y  Y4  1  0.64089638  0.81792639  0.42897355  1.0
  Y  Y5  1  0.21192283  0.68207361  0.57102645  1.0
  Y  Y6  1  0.35910362  0.18207361  0.57102645  1.0
  Y  Y7  1  0.78807717  0.31792639  0.42897355  1.0
  Y  Y8  1  0.42976928  0.75000000  1.00000000  1.0
  Y  Y9  1  0.57023072  0.25000000  0.00000000  1.0
  Rh  Rh10  1  0.82099997  0.57957315  0.22456079  1.0
  Rh  Rh11  1  0.59644018  0.92042685  0.77543921  1.0
  Rh  Rh12  1  0.17900003  0.42042685  0.77543921  1.0
  Rh  Rh13  1  0.40355982  0.07957315  0.22456079  1.0

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