La2(SiO3)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-852194 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

La2(SiO3)3

MP-ID

mp-852194

Elements

Sites

Density

5.1244

g/cm³

Volume

327.98

Å³

Cell a

7.5996

Cell b

8.6829

Cell c

5.5641

α Angle

108.21

β Angle

91.73

γ Angle

108.21

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

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
11.40	7.7599	35.8	(0,1,0)
12.39	7.1464	5.8	(1,0,0)
13.71	6.4601	28.1	(1,-1,0)
16.92	5.2388	1.1	(0,1,-1)
16.95	5.2323	5.5	(0,0,1)
19.53	4.5448	36.9	(1,1,0)
20.12	4.4124	5.8	(1,-1,1)
21.89	4.0598	6.8	(1,1,-1)
22.05	4.0305	100.0	(1,-2,0)
22.44	3.9628	9.6	(1,0,1)
22.92	3.8799	21.7	(0,2,0)
23.46	3.7915	4.4	(0,2,-1)
23.51	3.7842	2.0	(0,1,1)
23.62	3.7668	8.8	(2,-1,0)
23.92	3.7200	15.9	(1,-2,1)
24.92	3.5732	2.0	(2,0,0)
27.62	3.2301	7.6	(2,-2,0)
28.18	3.1669	6.7	(2,0,-1)
29.00	3.0795	71.1	(2,-1,1)
29.08	3.0712	3.9	(1,2,-1)
29.43	3.0351	11.8	(2,-1,-1)
29.52	3.0260	57.9	(1,1,1)
29.69	3.0088	2.7	(1,2,0)
31.81	2.8130	6.9	(1,-3,1)

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Energy Properties

Formation Energy/atom

-0.49080

eV/atom

Energy/atom

-5.53934

eV/atom

Energy above Hull

3.0972

eV/atom

Uncorrected Energy

-5.0977

eV/atom

Volume/atom

11.71

Å³

c/a Ratio

0.7322

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.5377

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004690

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.643

Element Family

Metalloid-Nonmetal

Solute Fraction

0.357

Interstitial Fraction

0.214

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8921

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4171

J/mol·K

Ω Parameter

0.9827

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.499%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9215

smaller = more stable mixing

VEC

3.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.281

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8120

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.409

Family

Interstitial Alloy

Matrix Element

O · 0.643

Related Tasks

Related computation task IDs (2)

aaabwmqs aaabwrxo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-852194

Reference Citation

The crystal structure and related material properties of La2(SiO3)3 were obtained from the Materials Project database (MP-ID: mp-852194, 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_La2(SiO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.59960400
_cell_length_b   8.68291209
_cell_length_c   5.56409129
_cell_angle_alpha   108.20598186
_cell_angle_beta   91.72528435
_cell_angle_gamma   108.20772684
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2(SiO3)3
_chemical_formula_sum   'La4 Si6 O18'
_cell_volume   327.97675236
_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  0.58360200  0.80709900  0.18344200  1.0
  La  La1  1  0.21777500  0.13224500  0.20395900  1.0
  La  La2  1  0.78222500  0.86775500  0.79604100  1.0
  La  La3  1  0.41639800  0.19290100  0.81655800  1.0
  Si  Si4  1  0.85950500  0.42991200  0.07699200  1.0
  Si  Si5  1  0.99783300  0.76293200  0.48745600  1.0
  Si  Si6  1  0.66792200  0.33973500  0.48123600  1.0
  Si  Si7  1  0.33207800  0.66026500  0.51876400  1.0
  Si  Si8  1  0.00216700  0.23706800  0.51254400  1.0
  Si  Si9  1  0.14049500  0.57008800  0.92300800  1.0
  O  O10  1  0.99897700  0.70072200  0.00614500  1.0
  O  O11  1  0.70983500  0.13184800  0.01554900  1.0
  O  O12  1  0.70585900  0.57420400  0.03076500  1.0
  O  O13  1  0.95599400  0.98676900  0.33373800  1.0
  O  O14  1  0.95244100  0.47087200  0.32313000  1.0
  O  O15  1  0.51463500  0.20415100  0.28681100  1.0
  O  O16  1  0.38504600  0.62265200  0.33776300  1.0
  O  O17  1  0.77843200  0.63927200  0.46957800  1.0
  O  O18  1  0.78622200  0.14903000  0.50966500  1.0
  O  O19  1  0.21377800  0.85097000  0.49033500  1.0
  O  O20  1  0.22156800  0.36072800  0.53042200  1.0
  O  O21  1  0.61495400  0.37734800  0.66223700  1.0
  O  O22  1  0.48536500  0.79584900  0.71318900  1.0
  O  O23  1  0.04755900  0.52912800  0.67687000  1.0
  O  O24  1  0.04400600  0.01323100  0.66626200  1.0
  O  O25  1  0.29414100  0.42579600  0.96923500  1.0
  O  O26  1  0.29016500  0.86815200  0.98445100  1.0
  O  O27  1  0.00102300  0.29927800  0.99385500  1.0

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