La8MgAl7O24

高熵材料 HEA 弹性数据 ELA

MP-ID: mp-997590 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

La8MgAl7O24

MP-ID

mp-997590

Elements

Sites

Density

6.2903

g/cm³

Volume

450.99

Å³

Cell a

7.6687

Cell b

7.6687

Cell c

7.6687

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 11)

2θ	d (Å)	I	hkl
23.20	3.8344	47.1	(2,0,0)
33.04	2.7113	100.0	(2,2,0)
40.76	2.2138	43.1	(2,2,2)
47.42	1.9172	36.3	(4,0,0)
53.43	1.7148	21.9	(4,2,0)
59.01	1.5654	39.1	(4,2,2)
69.32	1.3557	21.4	(4,4,0)
74.19	1.2781	10.7	(6,0,0)
78.96	1.2125	17.1	(6,2,0)
83.65	1.1561	13.4	(6,2,2)
88.29	1.1069	7.3	(4,4,4)

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Energy Properties

Formation Energy/atom

-3.62978

eV/atom

Energy/atom

-8.28200

eV/atom

Energy above Hull

0.0248

eV/atom

Uncorrected Energy

-7.8698

eV/atom

Volume/atom

11.27

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

183.604

GPa

G_VRH

99.276

GPa

Young's Modulus E

252.346

GPa

Poisson Ratio ν

0.271

Pugh Ratio K/G

1.849

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.226

Lame λ

117.420

GPa

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

1.0256

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5270

J/mol·K

Ω Parameter

0.6797

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.059%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0423

smaller = more stable mixing

VEC

3.575

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.745

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7398

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacetts aaadzsog

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-997590

Reference Citation

The crystal structure and related material properties of La8MgAl7O24 were obtained from the Materials Project database (MP-ID: mp-997590, 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_La8MgAl7O24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.66872900
_cell_length_b   7.66872900
_cell_length_c   7.66872900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La8MgAl7O24
_chemical_formula_sum   'La8 Mg1 Al7 O24'
_cell_volume   450.99338557
_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  0.24890100  0.24890100  0.24890100  1.0
  La  La1  1  0.24890100  0.24890100  0.75109900  1.0
  La  La2  1  0.24890100  0.75109900  0.24890100  1.0
  La  La3  1  0.24890100  0.75109900  0.75109900  1.0
  La  La4  1  0.75109900  0.24890100  0.24890100  1.0
  La  La5  1  0.75109900  0.24890100  0.75109900  1.0
  La  La6  1  0.75109900  0.75109900  0.24890100  1.0
  La  La7  1  0.75109900  0.75109900  0.75109900  1.0
  Mg  Mg8  1  0.00000000  0.00000000  0.00000000  1.0
  Al  Al9  1  0.00000000  0.00000000  0.50000000  1.0
  Al  Al10  1  0.00000000  0.50000000  0.00000000  1.0
  Al  Al11  1  0.00000000  0.50000000  0.50000000  1.0
  Al  Al12  1  0.50000000  0.00000000  0.00000000  1.0
  Al  Al13  1  0.50000000  0.00000000  0.50000000  1.0
  Al  Al14  1  0.50000000  0.50000000  0.00000000  1.0
  Al  Al15  1  0.50000000  0.50000000  0.50000000  1.0
  O  O16  1  0.00000000  0.26060300  0.00000000  1.0
  O  O17  1  0.00000000  0.25181000  0.50000000  1.0
  O  O18  1  0.00000000  0.73939700  0.00000000  1.0
  O  O19  1  0.00000000  0.74819000  0.50000000  1.0
  O  O20  1  0.50000000  0.25181000  0.00000000  1.0
  O  O21  1  0.50000000  0.25025600  0.50000000  1.0
  O  O22  1  0.50000000  0.74819000  0.00000000  1.0
  O  O23  1  0.50000000  0.74974400  0.50000000  1.0
  O  O24  1  0.00000000  0.00000000  0.26060300  1.0
  O  O25  1  0.00000000  0.00000000  0.73939700  1.0
  O  O26  1  0.00000000  0.50000000  0.25181000  1.0
  O  O27  1  0.00000000  0.50000000  0.74819000  1.0
  O  O28  1  0.50000000  0.00000000  0.25181000  1.0
  O  O29  1  0.50000000  0.00000000  0.74819000  1.0
  O  O30  1  0.50000000  0.50000000  0.25025600  1.0
  O  O31  1  0.50000000  0.50000000  0.74974400  1.0
  O  O32  1  0.26060300  0.00000000  0.00000000  1.0
  O  O33  1  0.25181000  0.00000000  0.50000000  1.0
  O  O34  1  0.25181000  0.50000000  0.00000000  1.0
  O  O35  1  0.25025600  0.50000000  0.50000000  1.0
  O  O36  1  0.73939700  0.00000000  0.00000000  1.0
  O  O37  1  0.74819000  0.00000000  0.50000000  1.0
  O  O38  1  0.74819000  0.50000000  0.00000000  1.0
  O  O39  1  0.74974400  0.50000000  0.50000000  1.0

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