NiSe2

Traditional Materials TRA

MP-ID: mp-1071078 · Space group: Pnnm (#58)

Materials Project API

Basic Information

Formula

NiSe2

MP-ID

mp-1071078

Elements

Sites

Density

6.7274

g/cm³

Volume

106.93

Å³

Cell a

3.6499

Cell b

4.8922

Cell c

5.9887

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnnm

Point Group

mmm

Crystal System

Orthorhombic

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
23.48	3.7887	13.7	(0,1,1)
28.64	3.1167	16.4	(1,0,1)
29.84	2.9943	15.0	(0,0,2)
30.56	2.9254	69.6	(1,1,0)
34.11	2.6286	100.0	(1,1,1)
35.14	2.5539	94.3	(0,1,2)
36.74	2.4461	8.8	(0,2,0)
39.81	2.2645	9.6	(0,2,1)
43.24	2.0925	19.4	(1,1,2)
47.24	1.9242	89.7	(1,2,1)
48.03	1.8944	6.1	(0,2,2)
49.30	1.8483	13.3	(0,1,3)
49.98	1.8250	36.2	(2,0,0)
52.23	1.7514	37.7	(1,0,3)
54.58	1.6814	15.4	(1,2,2)
55.75	1.6489	26.1	(1,1,3)
55.92	1.6442	2.2	(2,1,1)
58.68	1.5734	19.2	(0,3,1)
59.30	1.5583	3.9	(2,0,2)
59.80	1.5466	3.1	(0,2,3)
61.98	1.4972	3.5	(0,0,4)
62.37	1.4889	2.2	(1,3,0)
62.56	1.4848	34.3	(2,1,2)
63.61	1.4627	3.7	(2,2,0)

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Energy Properties

Formation Energy/atom

-0.25838

eV/atom

Energy/atom

-13.79332

eV/atom

Energy above Hull

0.0614

eV/atom

Uncorrected Energy

-13.7933

eV/atom

Volume/atom

17.82

Å³

c/a Ratio

1.6408

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0142

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000130

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.662

Family

Binary Alloy

Matrix Element

Se · 0.667

Related Tasks

Related computation task IDs (5)

aaaciynv aaadspde aaaelhjw aaaeutfa aaafilfi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1071078

Reference Citation

The crystal structure and related material properties of NiSe2 were obtained from the Materials Project database (MP-ID: mp-1071078, 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_NiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64990617
_cell_length_b   4.89218248
_cell_length_c   5.98867822
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiSe2
_chemical_formula_sum   'Ni2 Se4'
_cell_volume   106.93388033
_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
  Ni  Ni0  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni1  1  0.00000000  -0.00000000  0.00000000  1.0
  Se  Se2  1  0.50000000  0.29386020  0.87689846  1.0
  Se  Se3  1  0.50000000  0.70613980  0.12310154  1.0
  Se  Se4  1  0.00000000  0.20613980  0.37689846  1.0
  Se  Se5  1  -0.00000000  0.79386020  0.62310154  1.0

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