La4Sb2AsO4

高熵材料 HEA

MP-ID: mp-3251470 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

La4Sb2AsO4

MP-ID

mp-3251470

Elements

Sites

Density

6.2270

g/cm³

Volume

250.15

Å³

Cell a

7.5190

Cell b

7.5190

Cell c

8.3525

α Angle

90.00

β Angle

90.00

γ Angle

148.01

Space Group

Amm2

Point Group

mm2

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
10.59	8.3525	2.3	(0,0,1)
12.25	7.2279	4.4	(1,-1,0)
16.22	5.4656	3.8	(1,-1,1)
21.28	4.1763	4.7	(0,0,2)
22.32	3.9831	1.3	(1,0,0)
24.62	3.6160	57.7	(1,-1,2)
24.63	3.6140	2.0	(2,-2,0)
26.88	3.3168	3.8	(2,-2,1)
28.41	3.1417	91.8	(1,-2,0)
28.41	3.1417	91.8	(2,-1,0)
30.40	2.9406	4.5	(1,-2,1)
30.40	2.9406	4.5	(2,-1,1)
31.03	2.8824	100.0	(1,0,2)
32.15	2.7842	3.0	(0,0,3)
32.77	2.7328	87.1	(2,-2,2)
34.52	2.5981	16.2	(1,-1,3)
35.76	2.5106	8.3	(1,-2,2)
35.76	2.5106	8.3	(2,-1,2)
37.32	2.4093	25.2	(3,-3,0)
37.95	2.3710	1.1	(2,-3,0)
37.95	2.3710	1.1	(3,-2,0)
38.90	2.3149	5.7	(3,-3,1)
39.49	2.2820	16.3	(1,0,3)
39.51	2.2809	2.2	(3,-2,1)

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Energy Properties

Formation Energy/atom

-2.75380

eV/atom

Energy/atom

-21.75284

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.7528

eV/atom

Volume/atom

22.74

Å³

c/a Ratio

1.1109

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

La · 0.364

Element Family

Lanthanide

Solute Fraction

0.636

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2637

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5060

J/mol·K

Ω Parameter

0.7143

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.874%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0014

smaller = more stable mixing

VEC

3.727

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.547

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9115

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczwo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251470

Reference Citation

The crystal structure and related material properties of La4Sb2AsO4 were obtained from the Materials Project database (MP-ID: mp-3251470, 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_La4Sb2AsO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.51895247
_cell_length_b   7.51895331
_cell_length_c   8.35251323
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   148.01172457
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4Sb2AsO4
_chemical_formula_sum   'La4 Sb2 As1 O4'
_cell_volume   250.14933500
_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  0.32430356  0.67569644  0.76381376  1.0
  La  La1  1  0.32430356  0.67569644  0.23618624  1.0
  La  La2  1  0.97595738  0.02404262  0.50000000  1.0
  La  La3  1  0.99705862  0.00294138  0.00000000  1.0
  Sb  Sb4  1  0.63161076  0.36838924  0.29127547  1.0
  Sb  Sb5  1  0.63161076  0.36838924  0.70872453  1.0
  As  As6  1  0.69976927  0.30023073  0.00000000  1.0
  O  O7  1  0.38961135  0.61038865  0.50000000  1.0
  O  O8  1  0.41645990  0.58354010  0.00000000  1.0
  O  O9  1  0.90526293  0.09473707  0.75529365  1.0
  O  O10  1  0.90526293  0.09473707  0.24470635  1.0

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