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HEAS Data Platform · Materials Science Database

Ca2Ni7

Traditional Materials TRA

MP-ID: mp-1105997 · Space group: R-3m (#166)

Basic Information

Formula
Ca2Ni7
MP-ID
mp-1105997
Elements
2
Sites
18
Density
6.3313
g/cm³
Volume
257.56
ų
Cell a
4.9885
Å
Cell b
4.9885
Å
Cell c
12.2930
Å
α Angle
78.29
°
β Angle
78.29
°
γ Angle
60.00
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
7.40 11.9509 6.1 (0,0,1)
14.83 5.9754 1.4 (0,0,2)
20.71 4.2892 40.9 (1,0,0)
21.15 4.2000 5.3 (1,1,0)
22.32 3.9836 4.0 (0,0,3)
22.85 3.8917 1.4 (1,0,-1)
32.45 2.7590 4.5 (1,0,-3)
32.45 2.7590 2.3 (0,1,-3)
34.47 2.6019 8.6 (1,0,4)
36.01 2.4943 11.9 (2,1,1)
36.01 2.4943 5.9 (1,2,1)
40.97 2.2030 4.1 (1,0,5)
41.90 2.1562 16.6 (2,0,1)
41.90 2.1562 8.3 (0,2,1)
42.14 2.1446 9.9 (2,0,0)
42.77 2.1141 100.0 (2,1,-2)
43.07 2.1000 2.3 (2,2,0)
43.07 2.1000 1.2 (0,2,2)
43.77 2.0683 6.2 (2,0,-1)
45.54 1.9918 29.1 (0,0,6)
45.58 1.9903 2.7 (2,0,3)
45.58 1.9903 5.4 (2,2,-1)
45.61 1.9891 1.0 (1,0,-5)
46.68 1.9459 35.6 (2,0,-2)
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Energy Properties

Formation Energy/atom
-0.14862
eV/atom
Energy/atom
-5.08998
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-5.0900
eV/atom
Volume/atom
14.31
ų
c/a Ratio
2.4643

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
4.5008
μB
Mag. Ordering
FM
Mag. Sites
14
Magnetization/Volume
0.017470
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.778
Element Family
N/A
Solute Fraction
0.222
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.887
Family
Ni-based Alloy
Matrix Element
Ni · 0.778

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1105997
Reference Citation

The crystal structure and related material properties of Ca2Ni7 were obtained from the Materials Project database (MP-ID: mp-1105997, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Ca2Ni7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98853968
_cell_length_b   4.98853900
_cell_length_c   12.29302135
_cell_angle_alpha   78.29332940
_cell_angle_beta   78.29333103
_cell_angle_gamma   59.99999789
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Ni7
_chemical_formula_sum   'Ca4 Ni14'
_cell_volume   257.55904277
_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
  Ca  Ca0  1  0.94859400  0.94859400  0.15421700  1.0
  Ca  Ca1  1  0.05140600  0.05140600  0.84578300  1.0
  Ca  Ca2  1  0.85183300  0.85183300  0.44450200  1.0
  Ca  Ca3  1  0.14816700  0.14816700  0.55549800  1.0
  Ni  Ni4  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni5  1  0.72178700  0.72178700  0.83463800  1.0
  Ni  Ni6  1  0.27821300  0.27821300  0.16536200  1.0
  Ni  Ni7  1  0.61226600  0.61226600  0.16320200  1.0
  Ni  Ni8  1  0.38773400  0.38773400  0.83679800  1.0
  Ni  Ni9  1  0.00000000  0.50000000  0.00000000  1.0
  Ni  Ni10  1  0.50000000  0.00000000  0.00000000  1.0
  Ni  Ni11  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni12  1  0.39155300  0.39155300  0.32719200  1.0
  Ni  Ni13  1  0.88970300  0.39155300  0.32719200  1.0
  Ni  Ni14  1  0.39155300  0.88970300  0.32719200  1.0
  Ni  Ni15  1  0.60844700  0.60844700  0.67280800  1.0
  Ni  Ni16  1  0.11029700  0.60844700  0.67280800  1.0
  Ni  Ni17  1  0.60844700  0.11029700  0.67280800  1.0
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