La2MgRhO6

高熵材料 HEA

MP-ID: mp-10320 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

La2MgRhO6

MP-ID

mp-10320

Elements

Sites

Density

6.5598

g/cm³

Volume

253.66

Å³

Cell a

5.7130

Cell b

5.5925

Cell c

9.7191

α Angle

54.77

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/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
19.14	4.6372	18.8	(1,0,1)
19.40	4.5758	13.5	(0,1,2)
19.43	4.5683	5.0	(0,1,0)
22.24	3.9964	19.6	(1,1,1)
22.40	3.9696	12.6	(0,0,2)
24.93	3.5714	9.3	(1,1,2)
24.96	3.5679	9.3	(1,1,0)
31.31	2.8565	43.9	(2,0,0)
31.75	2.8181	100.0	(1,1,3)
31.79	2.8146	99.5	(1,1,-1)
32.01	2.7962	49.3	(0,2,2)
33.34	2.6878	12.5	(2,0,1)
37.10	2.4231	1.9	(2,1,2)
37.12	2.4220	4.6	(2,1,0)
37.45	2.4013	2.9	(1,0,3)
37.58	2.3937	4.1	(0,1,4)
37.58	2.3935	10.4	(1,2,1)
38.84	2.3186	13.0	(2,0,2)
39.38	2.2879	8.6	(0,2,4)
39.45	2.2842	8.6	(0,2,0)
40.88	2.2077	3.8	(1,1,4)
40.92	2.2052	3.7	(1,1,-2)
45.39	1.9982	48.5	(2,2,2)
45.71	1.9848	29.4	(0,0,4)

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Energy Properties

Formation Energy/atom

-2.94317

eV/atom

Energy/atom

-7.79862

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.3864

eV/atom

Volume/atom

12.68

Å³

c/a Ratio

1.7012

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9980

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007880

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

0.9398

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.364%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0238

smaller = more stable mixing

VEC

4.100

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.659

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacatdy aaaddtdq aaadtevt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10320

Reference Citation

The crystal structure and related material properties of La2MgRhO6 were obtained from the Materials Project database (MP-ID: mp-10320, 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_La2MgRhO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71300200
_cell_length_b   5.59247900
_cell_length_c   9.71906852
_cell_angle_alpha   54.77244490
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2MgRhO6
_chemical_formula_sum   'La4 Mg2 Rh2 O12'
_cell_volume   253.65594360
_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  0.95182400  0.73881700  0.25056500  1.0
  La  La1  1  0.45182400  0.26118300  0.24943500  1.0
  La  La2  1  0.04817600  0.26118300  0.74943500  1.0
  La  La3  1  0.54817600  0.73881700  0.75056500  1.0
  Mg  Mg4  1  0.00000000  0.50000000  0.00000000  1.0
  Mg  Mg5  1  0.50000000  0.50000000  0.50000000  1.0
  Rh  Rh6  1  0.50000000  0.00000000  0.00000000  1.0
  Rh  Rh7  1  0.00000000  0.00000000  0.50000000  1.0
  O  O8  1  0.52374000  0.83963500  0.24732000  1.0
  O  O9  1  0.02374000  0.16036500  0.25268000  1.0
  O  O10  1  0.47626000  0.16036500  0.75268000  1.0
  O  O11  1  0.97626000  0.83963500  0.74732000  1.0
  O  O12  1  0.79515900  0.66213700  0.54676900  1.0
  O  O13  1  0.29515900  0.33786300  0.95323100  1.0
  O  O14  1  0.20484100  0.33786300  0.45323100  1.0
  O  O15  1  0.70484100  0.66213700  0.04676900  1.0
  O  O16  1  0.21029400  0.75148600  0.04689800  1.0
  O  O17  1  0.71029400  0.24851400  0.45310200  1.0
  O  O18  1  0.78970600  0.24851400  0.95310200  1.0
  O  O19  1  0.28970600  0.75148600  0.54689800  1.0

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