Be(N3O7)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1182840 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Be(N3O7)2

MP-ID

mp-1182840

Elements

Sites

Density

1.2977

g/cm³

Volume

811.37

Å³

Cell a

7.2139

Cell b

8.2130

Cell c

14.7280

α Angle

89.62

β Angle

102.20

γ Angle

107.61

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Triclinic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
11.33	7.8131	13.9	(0,1,0)
12.32	7.1840	18.8	(0,0,2)
12.56	7.0485	22.1	(0,1,-1)
13.20	6.7078	50.5	(1,0,0)
13.23	6.6931	12.4	(0,1,1)
13.28	6.6651	1.5	(1,0,-1)
14.51	6.1033	10.0	(1,-1,0)
14.88	5.9519	4.4	(1,-1,-1)
15.76	5.6230	14.4	(1,0,1)
15.97	5.5483	2.7	(1,0,-2)
16.24	5.4585	3.9	(0,1,-2)
16.62	5.3338	43.4	(1,-1,1)
17.28	5.1331	21.8	(0,1,2)
17.58	5.0443	14.7	(1,-1,-2)
19.76	4.4921	3.9	(1,1,-1)
19.93	4.4558	16.0	(1,1,0)
20.00	4.4404	27.9	(1,0,2)
20.28	4.3791	39.2	(1,0,-3)
20.47	4.3379	54.2	(1,-1,2)
21.15	4.2001	3.1	(0,1,-3)
21.48	4.1369	17.4	(1,1,-2)
21.78	4.0805	24.9	(1,-1,-3)
21.93	4.0533	42.5	(1,1,1)
22.36	3.9756	64.7	(0,1,3)

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Energy Properties

Formation Energy/atom

-0.20669

eV/atom

Energy/atom

-6.06576

eV/atom

Energy above Hull

0.7111

eV/atom

Uncorrected Energy

-5.9584

eV/atom

Volume/atom

19.32

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0383

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7732

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.4285

J/mol·K

Ω Parameter

0.1978

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.181%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4134

smaller = more stable mixing

VEC

4.190

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.188

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7038

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.457

Family

Interstitial Alloy

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (2)

aaacyxrw aaadrvqt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1182840

Reference Citation

The crystal structure and related material properties of Be(N3O7)2 were obtained from the Materials Project database (MP-ID: mp-1182840, 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

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Be(N3O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.21393900
_cell_length_b   8.21302894
_cell_length_c   14.72801590
_cell_angle_alpha   89.62363545
_cell_angle_beta   102.20105489
_cell_angle_gamma   107.61431128
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be(N3O7)2
_chemical_formula_sum   'Be2 N12 O28'
_cell_volume   811.36740007
_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
  Be  Be0  1  0.83121200  0.97229200  0.96254900  1.0
  Be  Be1  1  0.75243700  0.42806700  0.51490400  1.0
  N  N2  1  0.48726100  0.41550100  0.55581500  1.0
  N  N3  1  0.07646000  0.30821400  0.32452900  1.0
  N  N4  1  0.91449800  0.29992200  0.65310100  1.0
  N  N5  1  0.93310600  0.87675400  0.82079400  1.0
  N  N6  1  0.76303000  0.39601500  0.18013700  1.0
  N  N7  1  0.22325800  0.16140600  0.05149300  1.0
  N  N8  1  0.83620500  0.27361700  0.90872800  1.0
  N  N9  1  0.98779100  0.68836600  0.47961100  1.0
  N  N10  1  0.18097800  0.56783900  0.86710800  1.0
  N  N11  1  0.01718200  0.02377100  0.59598000  1.0
  N  N12  1  0.68197600  0.85914200  0.10736500  1.0
  N  N13  1  0.35417200  0.91859900  0.29923400  1.0
  O  O14  1  0.48365600  0.94406000  0.76409800  1.0
  O  O15  1  0.22165100  0.43129300  0.34811400  1.0
  O  O16  1  0.03519400  0.80065700  0.79504700  1.0
  O  O17  1  0.54398200  0.95057300  0.69153600  1.0
  O  O18  1  0.19049500  0.04821000  0.60505500  1.0
  O  O19  1  0.33039900  0.54724400  0.70629500  1.0
  O  O20  1  0.69153300  0.00197700  0.13284900  1.0
  O  O21  1  0.74304300  0.83378300  0.03262700  1.0
  O  O22  1  0.66095200  0.52034000  0.59115400  1.0
  O  O23  1  0.86036500  0.92812200  0.55992500  1.0
  O  O24  1  0.92369000  0.38264800  0.17419700  1.0
  O  O25  1  0.86575700  0.53377900  0.44304600  1.0
  O  O26  1  0.02139100  0.16779800  0.35389600  1.0
  O  O27  1  0.48623200  0.89991800  0.36029800  1.0
  O  O28  1  0.20052100  0.64315900  0.06187500  1.0
  O  O29  1  0.33088100  0.58241000  0.84965400  1.0
  O  O30  1  0.36412200  0.24582800  0.02175600  1.0
  O  O31  1  0.67519300  0.36216400  0.24283800  1.0
  O  O32  1  0.31777300  0.58798100  0.11705200  1.0
  O  O33  1  0.10360100  0.76360200  0.43380000  1.0
  O  O34  1  0.50348000  0.32004600  0.49039500  1.0
  O  O35  1  0.87289700  0.29626900  0.56442900  1.0
  O  O36  1  0.98740400  0.19137100  0.68938500  1.0
  O  O37  1  0.74077300  0.37178800  0.89794900  1.0
  O  O38  1  0.20426600  0.09969500  0.12546200  1.0
  O  O39  1  0.75647200  0.12956500  0.95214500  1.0
  O  O40  1  0.96303800  0.89858100  0.91369100  1.0
  O  O41  1  0.19126900  0.82763300  0.26008200  1.0

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