NdH3

Traditional Materials TRA

MP-ID: mp-976578 · Space group: P-3c1 (#165)

Materials Project API

Basic Information

Formula

NdH3

MP-ID

mp-976578

Elements

Sites

Density

5.4920

g/cm³

Volume

267.16

Å³

Cell a

6.6708

Cell b

6.6708

Cell c

6.9324

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3c1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
25.70	3.4662	33.0	(0,0,0,2)
26.73	3.3354	22.4	(2,-1,-1,0)
29.72	3.0056	100.0	(2,-1,-1,1)
37.42	2.4034	14.7	(2,-1,-1,2)
37.42	2.4034	2.9	(1,1,-2,-2)
47.20	1.9257	6.6	(3,-3,0,0)
47.20	1.9257	13.2	(3,0,-3,0)
47.89	1.8995	18.8	(2,-1,-1,3)
47.89	1.8995	9.4	(2,-1,-1,-3)
52.82	1.7331	4.5	(0,0,0,4)
54.51	1.6834	16.6	(3,0,-3,2)
54.51	1.6834	8.3	(3,0,-3,-2)
55.07	1.6677	3.0	(4,-2,-2,0)
56.78	1.6215	10.9	(4,-2,-2,1)
56.78	1.6215	5.4	(4,-2,-2,-1)
60.17	1.5379	2.3	(2,-1,-1,4)
60.17	1.5379	2.3	(2,-1,-1,-4)
61.73	1.5028	2.1	(4,-2,-2,2)
61.73	1.5028	2.1	(4,-2,-2,-2)
69.51	1.3523	1.5	(2,2,-4,3)
69.51	1.3523	4.5	(4,-2,-2,3)
69.51	1.3523	3.0	(4,-2,-2,-3)
73.52	1.2882	6.7	(3,0,-3,4)
73.52	1.2882	3.4	(3,0,-3,-4)

Get direct link

Energy Properties

Formation Energy/atom

-0.66559

eV/atom

Energy/atom

-10.61143

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.6114

eV/atom

Volume/atom

11.13

Å³

c/a Ratio

1.0392

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

H · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.721

Family

Binary Alloy

Matrix Element

H · 0.750

Related Tasks

Related computation task IDs (5)

aaadnkas aaadrcno aaaeijwc aaaetlyb aaafbtkc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976578

Reference Citation

The crystal structure and related material properties of NdH3 were obtained from the Materials Project database (MP-ID: mp-976578, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_NdH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67083608
_cell_length_b   6.67083631
_cell_length_c   6.93239533
_cell_angle_alpha   89.99999421
_cell_angle_beta   89.99999266
_cell_angle_gamma   120.00000289
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdH3
_chemical_formula_sum   'Nd6 H18'
_cell_volume   267.16188155
_cell_formula_units_Z   6
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  0.66319103  0.99999956  0.25000004  1.0
  Nd  Nd1  1  0.00000046  0.66319010  0.25000002  1.0
  Nd  Nd2  1  0.33680988  0.33680896  0.25000002  1.0
  Nd  Nd3  1  0.66319178  0.66319075  0.75000005  1.0
  Nd  Nd4  1  0.00000056  0.33680849  0.75000006  1.0
  Nd  Nd5  1  0.33680942  -0.00000044  0.75000002  1.0
  H  H6  1  0.67921468  0.65018370  0.09203507  1.0
  H  H7  1  0.34981604  0.02902960  0.09203515  1.0
  H  H8  1  0.97097012  0.32078537  0.09203527  1.0
  H  H9  1  0.33333374  0.66666627  0.18291800  1.0
  H  H10  1  0.00000047  -0.00000038  0.25000007  1.0
  H  H11  1  0.66666694  0.33333280  0.31708197  1.0
  H  H12  1  0.02903063  0.34981568  0.40796486  1.0
  H  H13  1  0.32078603  0.97096938  0.40796489  1.0
  H  H14  1  0.65018466  0.67921397  0.40796486  1.0
  H  H15  1  0.67921650  0.02902877  0.59203518  1.0
  H  H16  1  0.34981330  0.32078365  0.59203519  1.0
  H  H17  1  0.97097139  0.65018650  0.59203515  1.0
  H  H18  1  0.33333403  0.66666636  0.68292014  1.0
  H  H19  1  0.00000048  -0.00000042  0.75000000  1.0
  H  H20  1  0.66666719  0.33333304  0.81708033  1.0
  H  H21  1  0.02902955  0.67921574  0.90796480  1.0
  H  H22  1  0.65018769  0.97097079  0.90796488  1.0
  H  H23  1  0.32078443  0.34981277  0.90796497  1.0

Get direct link