Ni19Se20

Traditional Materials TRA

MP-ID: mp-685124 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Ni19Se20

MP-ID

mp-685124

Elements

Sites

Density

7.2581

g/cm³

Volume

616.43

Å³

Cell a

7.4159

Cell b

9.0310

Cell c

10.9886

α Angle

66.39

β Angle

80.56

γ Angle

66.08

Space Group

P-1

Point Group

-1

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
8.78	10.0688	2.7	(0,0,1)
11.63	7.6083	1.6	(0,1,1)
13.06	6.7791	1.7	(1,0,0)
13.81	6.4144	1.5	(1,1,0)
13.87	6.3864	1.1	(1,1,1)
16.93	5.2367	1.6	(0,1,-1)
17.12	5.1798	1.2	(0,1,2)
24.70	3.6039	1.0	(0,1,3)
27.76	3.2142	12.8	(2,0,1)
27.80	3.2095	11.7	(0,2,-1)
27.82	3.2072	12.8	(2,2,0)
32.70	2.7384	83.9	(2,-1,-1)
32.78	2.7319	70.8	(2,1,-2)
32.80	2.7304	70.0	(0,3,1)
32.85	2.7261	81.6	(0,1,-3)
32.88	2.7239	70.4	(2,1,3)
32.91	2.7218	82.5	(2,3,2)
34.63	2.5899	4.3	(0,2,4)
44.81	2.0226	68.4	(2,-2,-3)
44.89	2.0191	65.2	(2,0,-4)
44.94	2.0173	65.8	(0,4,3)
45.02	2.0138	69.0	(0,0,5)
45.09	2.0109	67.3	(2,4,4)
45.09	2.0109	64.4	(2,2,5)

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Energy Properties

Formation Energy/atom

-0.29203

eV/atom

Energy/atom

-13.46854

eV/atom

Energy above Hull

0.0425

eV/atom

Uncorrected Energy

-4.8595

eV/atom

Volume/atom

15.81

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.513

Element Family

N/A

Solute Fraction

0.487

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.601

Family

Binary Alloy

Matrix Element

Se · 0.513

Related Tasks

Related computation task IDs (1)

aaaedgoi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-685124

Reference Citation

The crystal structure and related material properties of Ni19Se20 were obtained from the Materials Project database (MP-ID: mp-685124, 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_Ni19Se20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.41592800
_cell_length_b   9.03097245
_cell_length_c   10.98859045
_cell_angle_alpha   66.39096319
_cell_angle_beta   80.56396500
_cell_angle_gamma   66.08169612
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni19Se20
_chemical_formula_sum   'Ni19 Se20'
_cell_volume   616.43042820
_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
  Ni  Ni0  1  0.00000000  0.50000000  0.00000000  1.0
  Ni  Ni1  1  0.40545200  0.08662600  0.20577500  1.0
  Ni  Ni2  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni3  1  0.79137200  0.70401800  0.39873200  1.0
  Ni  Ni4  1  0.90290700  0.60504300  0.19761600  1.0
  Ni  Ni5  1  0.90794000  0.09116400  0.18962500  1.0
  Ni  Ni6  1  0.20862800  0.29598200  0.60126800  1.0
  Ni  Ni7  1  0.29727600  0.20182600  0.39796600  1.0
  Ni  Ni8  1  0.30382700  0.70399100  0.40055900  1.0
  Ni  Ni9  1  0.39324100  0.60370600  0.19764700  1.0
  Ni  Ni10  1  0.59454800  0.91337400  0.79422500  1.0
  Ni  Ni11  1  0.70272400  0.79817400  0.60203400  1.0
  Ni  Ni12  1  0.80544100  0.19585200  0.39616100  1.0
  Ni  Ni13  1  0.69617300  0.29600900  0.59944100  1.0
  Ni  Ni14  1  0.09709300  0.39495700  0.80238400  1.0
  Ni  Ni15  1  0.19455900  0.80414800  0.60383900  1.0
  Ni  Ni16  1  0.09206000  0.90883600  0.81037500  1.0
  Ni  Ni17  1  0.50000000  0.00000000  0.00000000  1.0
  Ni  Ni18  1  0.60675900  0.39629400  0.80235300  1.0
  Se  Se19  1  0.64773200  0.68828400  0.03361400  1.0
  Se  Se20  1  0.05329700  0.27949400  0.23043600  1.0
  Se  Se21  1  0.25282600  0.91331300  0.16959300  1.0
  Se  Se22  1  0.15246300  0.67967800  0.03068600  1.0
  Se  Se23  1  0.44691800  0.88310000  0.44092600  1.0
  Se  Se24  1  0.65152900  0.51393300  0.36583800  1.0
  Se  Se25  1  0.55274100  0.27968500  0.22995800  1.0
  Se  Se26  1  0.84942100  0.48520100  0.63332400  1.0
  Se  Se27  1  0.75005900  0.91446400  0.16952300  1.0
  Se  Se28  1  0.04765700  0.11750500  0.56889200  1.0
  Se  Se29  1  0.15057900  0.51479900  0.36667600  1.0
  Se  Se30  1  0.95234300  0.88249500  0.43110800  1.0
  Se  Se31  1  0.24994100  0.08553600  0.83047700  1.0
  Se  Se32  1  0.44725900  0.72031500  0.77004200  1.0
  Se  Se33  1  0.34847100  0.48606700  0.63416200  1.0
  Se  Se34  1  0.55308200  0.11690000  0.55907400  1.0
  Se  Se35  1  0.84753700  0.32032200  0.96931400  1.0
  Se  Se36  1  0.74717400  0.08668700  0.83040700  1.0
  Se  Se37  1  0.94670300  0.72050600  0.76956400  1.0
  Se  Se38  1  0.35226800  0.31171600  0.96638600  1.0

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