Be3Si3(NiO6)2

High-Entropy Materials HEA

MP-ID: mp-1048097 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Be3Si3(NiO6)2

MP-ID

mp-1048097

Elements

Sites

Density

3.3441

g/cm³

Volume

835.56

Å³

Cell a

7.6218

Cell b

7.9778

Cell c

13.7418

α Angle

90.18

β Angle

89.89

γ Angle

89.94

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

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
12.81	6.9090	99.1	(0,1,-1)
12.85	6.8897	93.3	(0,1,1)
12.88	6.8708	100.0	(0,0,2)
16.07	5.5140	2.6	(1,1,0)
16.09	5.5080	2.7	(1,-1,0)
17.32	5.1189	11.1	(1,-1,1)
17.32	5.1189	11.2	(1,1,-1)
17.33	5.1159	11.6	(1,1,1)
17.36	5.1081	10.9	(1,0,2)
17.37	5.1062	11.7	(1,-1,-1)
17.39	5.0985	11.0	(1,0,-2)
20.63	4.3051	7.1	(1,-1,2)
20.65	4.3022	7.0	(1,1,-2)
20.66	4.2986	4.4	(1,1,2)
20.70	4.2901	4.5	(1,-1,-2)
22.29	3.9889	15.3	(0,2,0)
22.35	3.9779	15.8	(0,1,-3)
22.41	3.9668	14.8	(0,1,3)
23.34	3.8109	11.9	(2,0,0)
25.19	3.5357	16.6	(1,2,0)
25.21	3.5326	16.5	(1,-2,0)
25.24	3.5281	17.5	(1,-1,3)
25.27	3.5249	17.5	(1,1,-3)
25.29	3.5219	18.6	(1,1,3)

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Energy Properties

Formation Energy/atom

-2.51278

eV/atom

Energy/atom

-7.43428

eV/atom

Energy above Hull

0.1404

eV/atom

Uncorrected Energy

-6.7680

eV/atom

Volume/atom

10.44

Å³

c/a Ratio

1.8030

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

22.3508

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.026750

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.150

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1059

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1944

J/mol·K

Ω Parameter

1.2113

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.858%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8202

smaller = more stable mixing

VEC

4.300

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.258

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedxos

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048097

Reference Citation

The crystal structure and related material properties of Be3Si3(NiO6)2 were obtained from the Materials Project database (MP-ID: mp-1048097, 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_Be3Si3(NiO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.62180252
_cell_length_b   7.97779551
_cell_length_c   13.74174517
_cell_angle_alpha   90.18420090
_cell_angle_beta   89.89205109
_cell_angle_gamma   89.93785121
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be3Si3(NiO6)2
_chemical_formula_sum   'Be12 Si12 Ni8 O48'
_cell_volume   835.56301659
_cell_formula_units_Z   4
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
  Be  Be0  1  0.85818200  0.92141900  0.76531000  1.0
  Be  Be1  1  0.64399600  0.93068200  0.40504600  1.0
  Be  Be2  1  0.14402500  0.56948300  0.09510800  1.0
  Be  Be3  1  0.35594900  0.06930700  0.59496200  1.0
  Be  Be4  1  0.85608600  0.43054800  0.90486600  1.0
  Be  Be5  1  0.14077700  0.61134000  0.41765100  1.0
  Be  Be6  1  0.64070700  0.88852400  0.08241300  1.0
  Be  Be7  1  0.85917700  0.38856600  0.58233000  1.0
  Be  Be8  1  0.35935600  0.11136500  0.91762600  1.0
  Be  Be9  1  0.64171500  0.42155200  0.26529900  1.0
  Be  Be10  1  0.14185800  0.07846800  0.23466600  1.0
  Be  Be11  1  0.35824100  0.57834400  0.73464600  1.0
  Si  Si12  1  0.23097200  0.92157100  0.77070800  1.0
  Si  Si13  1  0.73107400  0.57851900  0.72937500  1.0
  Si  Si14  1  0.76897000  0.07839100  0.22932100  1.0
  Si  Si15  1  0.26896500  0.42154100  0.27059300  1.0
  Si  Si16  1  0.73422800  0.11440000  0.92573800  1.0
  Si  Si17  1  0.23397200  0.38571900  0.57428500  1.0
  Si  Si18  1  0.26583400  0.88561200  0.07430600  1.0
  Si  Si19  1  0.76597300  0.61428600  0.42570100  1.0
  Si  Si20  1  0.23591100  0.44950800  0.90326800  1.0
  Si  Si21  1  0.73575300  0.05050900  0.59674400  1.0
  Si  Si22  1  0.76414900  0.55055400  0.09675100  1.0
  Si  Si23  1  0.26418400  0.94949700  0.40328800  1.0
  Ni  Ni24  1  0.44950500  0.24881700  0.09051100  1.0
  Ni  Ni25  1  0.05057900  0.74870700  0.59037500  1.0
  Ni  Ni26  1  0.55049200  0.75121800  0.90951500  1.0
  Ni  Ni27  1  0.94936400  0.25131000  0.40962300  1.0
  Ni  Ni28  1  0.56132900  0.25081000  0.42671800  1.0
  Ni  Ni29  1  0.06114600  0.24943700  0.07307500  1.0
  Ni  Ni30  1  0.43865200  0.74914900  0.57322400  1.0
  Ni  Ni31  1  0.93880900  0.75063600  0.92699900  1.0
  O  O32  1  0.11668900  0.74949900  0.04099900  1.0
  O  O33  1  0.04071100  0.90683700  0.82456000  1.0
  O  O34  1  0.54106800  0.59309200  0.67549300  1.0
  O  O35  1  0.95926200  0.09313000  0.17548400  1.0
  O  O36  1  0.45894500  0.40694200  0.32448300  1.0
  O  O37  1  0.54188700  0.18783300  0.95715400  1.0
  O  O38  1  0.04207200  0.31187400  0.54290600  1.0
  O  O39  1  0.45819100  0.81209800  0.04291500  1.0
  O  O40  1  0.95786600  0.68814300  0.45706700  1.0
  O  O41  1  0.03923300  0.52623700  0.88447600  1.0
  O  O42  1  0.53916000  0.97363800  0.61555800  1.0
  O  O43  1  0.96082900  0.47383300  0.11554900  1.0
  O  O44  1  0.11947000  0.07418000  0.35267800  1.0
  O  O45  1  0.61972400  0.42561100  0.14743900  1.0
  O  O46  1  0.88046200  0.92582800  0.64734400  1.0
  O  O47  1  0.38036900  0.57439300  0.85255100  1.0
  O  O48  1  0.61641100  0.75053400  0.45901100  1.0
  O  O49  1  0.46081300  0.02628200  0.38443200  1.0
  O  O50  1  0.38350100  0.24943900  0.54093900  1.0
  O  O51  1  0.88334500  0.25055100  0.95902800  1.0
  O  O52  1  0.75666500  0.07196600  0.47600900  1.0
  O  O53  1  0.61606500  0.06006600  0.14626200  1.0
  O  O54  1  0.88404700  0.56006900  0.64602500  1.0
  O  O55  1  0.38383800  0.93993200  0.85377500  1.0
  O  O56  1  0.73923000  0.42530100  0.80857000  1.0
  O  O57  1  0.23872300  0.07502500  0.69155800  1.0
  O  O58  1  0.26089400  0.57468600  0.19137600  1.0
  O  O59  1  0.76129000  0.92494700  0.30845500  1.0
  O  O60  1  0.74401600  0.07179400  0.80895200  1.0
  O  O61  1  0.24394800  0.42858200  0.69102900  1.0
  O  O62  1  0.25609200  0.92835600  0.19105100  1.0
  O  O63  1  0.75614600  0.57138400  0.30895700  1.0
  O  O64  1  0.25039000  0.25544600  0.86492500  1.0
  O  O65  1  0.75010200  0.24456100  0.63498400  1.0
  O  O66  1  0.74969000  0.74459200  0.13505600  1.0
  O  O67  1  0.24980600  0.75554800  0.36493400  1.0
  O  O68  1  0.75078700  0.74698600  0.80116000  1.0
  O  O69  1  0.25099600  0.75314900  0.69872500  1.0
  O  O70  1  0.24919800  0.25301900  0.19884300  1.0
  O  O71  1  0.74890000  0.24680700  0.30131200  1.0
  O  O72  1  0.75428200  0.92585200  0.97700500  1.0
  O  O73  1  0.25388900  0.57422700  0.52294200  1.0
  O  O74  1  0.24567200  0.07416200  0.02298600  1.0
  O  O75  1  0.74601200  0.42577100  0.47704300  1.0
  O  O76  1  0.74340100  0.57215000  0.97609600  1.0
  O  O77  1  0.24327500  0.92802200  0.52401900  1.0
  O  O78  1  0.25670500  0.42784800  0.02388600  1.0
  O  O79  1  0.11600600  0.43998900  0.35396200  1.0

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