NdSe2

Traditional Materials TRA

MP-ID: mp-1018817 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

NdSe2

MP-ID

mp-1018817

Elements

Sites

Density

6.7593

g/cm³

Volume

148.46

Å³

Cell a

4.1567

Cell b

4.1567

Cell c

8.5926

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

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
20.67	4.2963	9.1	(0,0,2)
23.78	3.7418	43.6	(1,0,1)
29.91	2.9874	4.9	(1,0,2)
30.41	2.9392	35.1	(1,1,0)
31.23	2.8642	33.4	(0,0,3)
32.19	2.7810	69.9	(1,1,1)
37.06	2.4259	100.0	(1,1,2)
38.16	2.3585	58.1	(1,0,3)
42.06	2.1482	5.1	(0,0,4)
43.55	2.0783	57.7	(2,0,0)
44.15	2.0513	2.6	(1,1,3)
47.65	1.9084	4.4	(1,0,4)
48.67	1.8709	4.0	(2,0,2)
50.21	1.8169	11.9	(2,1,1)
53.73	1.7061	1.7	(2,1,2)
54.55	1.6821	27.0	(2,0,3)
58.08	1.5882	16.0	(1,0,5)
59.26	1.5593	31.9	(2,1,3)
62.14	1.4937	6.4	(2,0,4)
62.62	1.4836	7.8	(1,1,5)
63.28	1.4696	18.8	(2,2,0)
66.52	1.4057	3.2	(2,1,4)
67.34	1.3905	1.5	(2,2,2)
68.61	1.3679	2.3	(3,0,1)

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Energy Properties

Formation Energy/atom

-1.85821

eV/atom

Energy/atom

-21.20526

eV/atom

Energy above Hull

0.0297

eV/atom

Uncorrected Energy

-21.2053

eV/atom

Volume/atom

24.74

Å³

c/a Ratio

2.0672

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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 · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.683

Family

Binary Alloy

Matrix Element

Se · 0.667

Related Tasks

Related computation task IDs (5)

aaadmqnl aaadsrqn aaaegpdl aaaeurdw aaafxhnn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018817

Reference Citation

The crystal structure and related material properties of NdSe2 were obtained from the Materials Project database (MP-ID: mp-1018817, 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_NdSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15666710
_cell_length_b   4.15666710
_cell_length_c   8.59263766
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdSe2
_chemical_formula_sum   'Nd2 Se4'
_cell_volume   148.46257423
_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
  Nd  Nd0  1  0.75000000  0.75000000  0.72619491  1.0
  Nd  Nd1  1  0.25000000  0.25000000  0.27380509  1.0
  Se  Se2  1  0.75000000  0.25000000  0.00000000  1.0
  Se  Se3  1  0.25000000  0.75000000  0.00000000  1.0
  Se  Se4  1  0.75000000  0.75000000  0.36785583  1.0
  Se  Se5  1  0.25000000  0.25000000  0.63214417  1.0

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