Basic Information
Formula
Na15Re7N19
MP-ID
mp-1029650
Elements
3
Sites
82
Density
4.8099
g/cm³
Volume
1,321.86
ų
Cell a
6.1479
Å
Cell b
11.9350
Å
Cell c
18.3835
Å
α Angle
91.54
°
β Angle
93.08
°
γ Angle
100.86
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 7.55 | 11.7128 | 22.6 | (0,1,0) |
| 8.80 | 10.0456 | 2.7 | (0,1,-1) |
| 9.11 | 9.7071 | 1.5 | (0,1,1) |
| 14.70 | 6.0269 | 2.5 | (1,0,0) |
| 15.13 | 5.8564 | 16.0 | (0,2,0) |
| 15.71 | 5.6410 | 14.1 | (0,2,-1) |
| 15.75 | 5.6268 | 41.4 | (1,0,1) |
| 15.77 | 5.6192 | 4.9 | (1,-1,-1) |
| 16.06 | 5.5189 | 9.5 | (0,2,1) |
| 16.13 | 5.4938 | 19.8 | (1,-1,1) |
| 16.61 | 5.3384 | 3.1 | (0,1,3) |
| 17.11 | 5.1812 | 53.3 | (1,0,-2) |
| 17.66 | 5.0228 | 13.1 | (0,2,-2) |
| 17.71 | 5.0092 | 34.2 | (1,-1,-2) |
| 17.79 | 4.9870 | 26.7 | (1,1,0) |
| 18.09 | 4.9039 | 100.0 | (1,0,2) |
| 18.13 | 4.8943 | 22.3 | (1,1,-1) |
| 18.28 | 4.8536 | 27.0 | (0,2,2) |
| 18.74 | 4.7343 | 1.1 | (1,1,1) |
| 19.02 | 4.6672 | 14.0 | (1,-2,0) |
| 19.36 | 4.5860 | 10.4 | (0,0,4) |
| 19.55 | 4.5408 | 41.7 | (1,-2,-1) |
| 19.70 | 4.5071 | 5.3 | (1,1,-2) |
| 19.70 | 4.5056 | 27.9 | (1,-2,1) |
Energy Properties
Formation Energy/atom
-0.40075
eV/atom
Energy/atom
-6.88099
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-6.7137
eV/atom
Volume/atom
16.12
ų
c/a Ratio
2.9902
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.463
Element Family
Metalloid-Nonmetal
Solute Fraction
0.537
Interstitial Fraction
0.463
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0261
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.5310
J/mol·K
Ω Parameter
0.0741
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
39.961%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9573
smaller = more stable mixing
VEC
3.878
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-87.001
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9340
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1029650
Reference Citation
The crystal structure and related material properties of Na15Re7N19 were obtained from the Materials Project database (MP-ID: mp-1029650, 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_Na15Re7N19
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14787471
_cell_length_b 11.93494754
_cell_length_c 18.38354187
_cell_angle_alpha 91.54215339
_cell_angle_beta 93.07826464
_cell_angle_gamma 100.86233692
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na15Re7N19
_chemical_formula_sum 'Na30 Re14 N38'
_cell_volume 1321.86120334
_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
Na Na0 1 0.54144500 0.62496600 0.44770900 1.0
Na Na1 1 0.45855500 0.37503400 0.55229100 1.0
Na Na2 1 0.56957700 0.14369000 0.63443300 1.0
Na Na3 1 0.43042300 0.85631000 0.36556700 1.0
Na Na4 1 0.71981900 0.01230000 0.19739100 1.0
Na Na5 1 0.28018100 0.98770000 0.80260900 1.0
Na Na6 1 0.89207000 0.02100700 0.38395500 1.0
Na Na7 1 0.10793000 0.97899300 0.61604500 1.0
Na Na8 1 0.84828800 0.77357500 0.29637300 1.0
Na Na9 1 0.15171200 0.22642500 0.70362700 1.0
Na Na10 1 0.85934400 0.16008800 0.83482200 1.0
Na Na11 1 0.14065600 0.83991200 0.16517800 1.0
Na Na12 1 0.86272500 0.90441800 0.89766900 1.0
Na Na13 1 0.13727500 0.09558200 0.10233100 1.0
Na Na14 1 0.73187600 0.08973900 0.00616100 1.0
Na Na15 1 0.26812400 0.91026100 0.99383900 1.0
Na Na16 1 0.63292100 0.91240300 0.53304900 1.0
Na Na17 1 0.36707900 0.08759700 0.46695100 1.0
Na Na18 1 0.68875200 0.48554800 0.28709100 1.0
Na Na19 1 0.31124800 0.51445200 0.71290900 1.0
Na Na20 1 0.98349600 0.35002100 0.02139500 1.0
Na Na21 1 0.01650400 0.64997900 0.97860500 1.0
Na Na22 1 0.87877700 0.68188400 0.78639000 1.0
Na Na23 1 0.12122300 0.31811600 0.21361000 1.0
Na Na24 1 0.72142300 0.25212800 0.38208200 1.0
Na Na25 1 0.27857700 0.74787200 0.61791800 1.0
Na Na26 1 0.57358600 0.36082600 0.84050000 1.0
Na Na27 1 0.42641400 0.63917400 0.15950000 1.0
Na Na28 1 0.00000000 0.50000000 0.50000000 1.0
Na Na29 1 0.50000000 0.50000000 0.00000000 1.0
Re Re30 1 0.59638100 0.25625500 0.13118800 1.0
Re Re31 1 0.40361900 0.74374500 0.86881200 1.0
Re Re32 1 0.79941100 0.38807000 0.69106000 1.0
Re Re33 1 0.20058900 0.61193000 0.30894000 1.0
Re Re34 1 0.74095700 0.64626800 0.61688100 1.0
Re Re35 1 0.25904300 0.35373200 0.38311900 1.0
Re Re36 1 0.02299100 0.78120000 0.46265500 1.0
Re Re37 1 0.97700900 0.21880000 0.53734500 1.0
Re Re38 1 0.90101200 0.55336100 0.13072800 1.0
Re Re39 1 0.09898800 0.44663900 0.86927200 1.0
Re Re40 1 0.68803000 0.91450300 0.71954000 1.0
Re Re41 1 0.31197000 0.08549700 0.28046000 1.0
Re Re42 1 0.68731300 0.80830100 0.05672200 1.0
Re Re43 1 0.31268700 0.19169900 0.94327800 1.0
N N44 1 0.84478100 0.19904500 0.12562200 1.0
N N45 1 0.15521900 0.80095500 0.87437800 1.0
N N46 1 0.86402600 0.31502800 0.60488600 1.0
N N47 1 0.13597400 0.68497200 0.39511400 1.0
N N48 1 0.55167600 0.04212200 0.32135400 1.0
N N49 1 0.44832400 0.95787800 0.67864600 1.0
N N50 1 0.59079400 0.81012100 0.79965700 1.0
N N51 1 0.40920600 0.18987900 0.20034300 1.0
N N52 1 0.68496700 0.42005300 0.13952900 1.0
N N53 1 0.31503300 0.57994700 0.86047100 1.0
N N54 1 0.53909800 0.41385900 0.41407900 1.0
N N55 1 0.46090200 0.58614100 0.58592100 1.0
N N56 1 0.75669700 0.10648000 0.50130400 1.0
N N57 1 0.24330300 0.89352000 0.49869600 1.0
N N58 1 0.91793900 0.67621500 0.53625000 1.0
N N59 1 0.08206100 0.32378500 0.46375000 1.0
N N60 1 0.94304500 0.91169500 0.05869800 1.0
N N61 1 0.05695500 0.08830500 0.94130200 1.0
N N62 1 0.78210200 0.82852100 0.42402300 1.0
N N63 1 0.21789800 0.17147900 0.57597700 1.0
N N64 1 0.75940700 0.78389100 0.66749700 1.0
N N65 1 0.24059300 0.21610900 0.33250300 1.0
N N66 1 0.86930800 0.47070300 0.91819900 1.0
N N67 1 0.13069200 0.52929700 0.08180100 1.0
N N68 1 0.56584800 0.77036300 0.95944200 1.0
N N69 1 0.43415200 0.22963700 0.04055800 1.0
N N70 1 0.75489300 0.66718800 0.08840500 1.0
N N71 1 0.24510700 0.33281200 0.91159500 1.0
N N72 1 0.92644300 0.02817900 0.73874800 1.0
N N73 1 0.07355700 0.97182100 0.26125200 1.0
N N74 1 0.00534200 0.61229300 0.22645800 1.0
N N75 1 0.99465800 0.38770700 0.77354200 1.0
N N76 1 0.88977600 0.55268800 0.67527400 1.0
N N77 1 0.11022400 0.44731200 0.32472600 1.0
N N78 1 0.51352600 0.34869400 0.70905100 1.0
N N79 1 0.48647400 0.65130600 0.29094900 1.0
N N80 1 0.48709600 0.85576800 0.11188300 1.0
N N81 1 0.51290400 0.14423200 0.88811700 1.0
