La2Ga9PdRh2

高熵材料 HEA

MP-ID: mp-3293038 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

La2Ga9PdRh2

MP-ID

mp-3293038

Elements

Sites

Density

8.2233

g/cm³

Volume

491.72

Å³

Cell a

7.6481

Cell b

7.6481

Cell c

9.6575

α Angle

90.00

β Angle

90.00

γ Angle

119.49

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
18.37	4.8287	3.8	(0,0,0,2)
23.26	3.8239	1.5	(2,-1,-1,0)
24.88	3.5792	3.6	(1,1,-2,1)
25.05	3.5554	7.3	(2,-1,-1,1)
26.78	3.3287	2.5	(2,0,-2,0)
26.99	3.3032	4.8	(2,-2,0,0)
28.36	3.1470	10.9	(2,0,-2,1)
29.66	3.0120	9.7	(1,1,-2,2)
29.80	2.9978	21.3	(2,-1,-1,2)
32.68	2.7406	2.1	(2,0,-2,2)
32.85	2.7263	9.7	(2,-2,0,2)
35.60	2.5219	8.2	(2,1,-3,0)
35.93	2.4997	5.6	(3,-2,-1,0)
36.36	2.4706	48.3	(1,1,-2,3)
36.49	2.4627	100.0	(2,-1,-1,3)
36.84	2.4400	3.5	(2,1,-3,1)
37.03	2.4274	19.0	(3,-1,-2,1)
37.15	2.4199	1.5	(3,-2,-1,1)
37.24	2.4144	29.8	(0,0,0,4)
38.92	2.3140	4.7	(2,0,-2,3)
40.35	2.2354	14.7	(2,1,-3,2)
40.64	2.2199	13.8	(3,-2,-1,2)
40.66	2.2191	87.5	(3,0,-3,0)
40.98	2.2021	43.1	(3,-3,0,0)

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Energy Properties

Formation Energy/atom

-0.73960

eV/atom

Energy/atom

-17.43299

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.4330

eV/atom

Volume/atom

17.56

Å³

c/a Ratio

1.2627

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0285

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5511

J/mol·K

Ω Parameter

0.3120

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.631%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3382

smaller = more stable mixing

VEC

4.357

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.346

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7419

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjji

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293038

Reference Citation

The crystal structure and related material properties of La2Ga9PdRh2 were obtained from the Materials Project database (MP-ID: mp-3293038, 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_La2Ga9PdRh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.64811565
_cell_length_b   7.64811540
_cell_length_c   9.65747671
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.48769165
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Ga9PdRh2
_chemical_formula_sum   'La4 Ga18 Pd2 Rh4'
_cell_volume   491.72478030
_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  0.67184061  0.99863052  0.25000000  1.0
  La  La1  1  0.00136948  0.32815939  0.75000000  1.0
  La  La2  1  0.99863052  0.67184061  0.25000000  1.0
  La  La3  1  0.32815939  0.00136948  0.75000000  1.0
  Ga  Ga4  1  0.66087855  0.99328066  0.92415973  1.0
  Ga  Ga5  1  0.13781652  0.13781652  0.25000000  1.0
  Ga  Ga6  1  0.00671934  0.33912145  0.42415973  1.0
  Ga  Ga7  1  0.34146163  0.34146163  0.56118771  1.0
  Ga  Ga8  1  0.33888377  0.54403622  0.25000000  1.0
  Ga  Ga9  1  0.45596378  0.66111623  0.75000000  1.0
  Ga  Ga10  1  0.86218348  0.86218348  0.75000000  1.0
  Ga  Ga11  1  0.65853837  0.65853837  0.06118771  1.0
  Ga  Ga12  1  0.65853837  0.65853837  0.43881229  1.0
  Ga  Ga13  1  0.99328066  0.66087855  0.57584027  1.0
  Ga  Ga14  1  0.99328066  0.66087855  0.92415973  1.0
  Ga  Ga15  1  0.33912145  0.00671934  0.42415973  1.0
  Ga  Ga16  1  0.66111623  0.45596378  0.75000000  1.0
  Ga  Ga17  1  0.54403622  0.33888377  0.25000000  1.0
  Ga  Ga18  1  0.34146163  0.34146163  0.93881229  1.0
  Ga  Ga19  1  0.33912145  0.00671934  0.07584027  1.0
  Ga  Ga20  1  0.66087855  0.99328066  0.57584027  1.0
  Ga  Ga21  1  0.00671934  0.33912145  0.07584027  1.0
  Pd  Pd22  1  0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd23  1  0.00000000  0.00000000  0.50000000  1.0
  Rh  Rh24  1  0.32960311  0.67039689  0.50000000  1.0
  Rh  Rh25  1  0.32960311  0.67039689  0.00000000  1.0
  Rh  Rh26  1  0.67039689  0.32960311  0.50000000  1.0
  Rh  Rh27  1  0.67039689  0.32960311  0.00000000  1.0

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