NdO3

Traditional Materials TRA

MP-ID: mp-673673 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

NdO3

MP-ID

mp-673673

Elements

Sites

Density

5.5620

g/cm³

Volume

114.79

Å³

Cell a

4.1886

Cell b

4.1959

Cell c

7.7741

α Angle

82.81

β Angle

105.55

γ Angle

119.30

Space Group

Point Group

Crystal System

Triclinic

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
11.82	7.4895	88.7	(0,0,1)
23.76	3.7447	81.6	(0,0,2)
24.33	3.6590	14.3	(0,1,0)
25.08	3.5506	1.7	(1,0,-1)
25.11	3.5468	86.4	(1,0,0)
25.30	3.5205	1.2	(1,-1,0)
25.36	3.5127	89.9	(1,-1,-1)
27.04	3.2970	100.0	(0,1,-1)
27.20	3.2783	30.7	(0,1,1)
30.28	2.9513	38.5	(1,0,-2)
30.35	2.9448	39.7	(1,0,1)
30.44	2.9364	39.0	(1,-1,1)
30.59	2.9228	39.7	(1,-1,-2)
34.14	2.6266	2.5	(0,1,-2)
34.39	2.6077	32.6	(0,1,2)
35.97	2.4965	42.9	(0,0,3)
38.83	2.3190	15.5	(1,0,-3)
38.93	2.3138	12.3	(1,0,2)
38.94	2.3129	17.5	(1,-1,2)
39.13	2.3019	12.8	(1,-1,-3)
43.10	2.0989	32.8	(1,1,-1)
43.17	2.0957	27.1	(1,1,0)
43.20	2.0942	50.9	(2,-1,-1)
43.52	2.0795	33.2	(1,-2,0)

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Energy Properties

Formation Energy/atom

-2.03378

eV/atom

Energy/atom

-6.93679

eV/atom

Energy above Hull

0.3360

eV/atom

Uncorrected Energy

-6.8160

eV/atom

Volume/atom

14.35

Å³

c/a Ratio

1.8560

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0094

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017510

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 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

0.521

Family

Binary Alloy

Matrix Element

O · 0.750

Related Tasks

Related computation task IDs (5)

aaadoeaq aaadvwkd aaadyqsv aaaeqcll aaafibvs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-673673

Reference Citation

The crystal structure and related material properties of NdO3 were obtained from the Materials Project database (MP-ID: mp-673673, 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_NdO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.18863300
_cell_length_b   4.19593552
_cell_length_c   7.77411451
_cell_angle_alpha   82.81346587
_cell_angle_beta   105.54724291
_cell_angle_gamma   119.30154684
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdO3
_chemical_formula_sum   'Nd2 O6'
_cell_volume   114.78790825
_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  0.53374100  0.81170000  0.25742600  1.0
  Nd  Nd1  1  0.39849100  0.16427000  0.64386000  1.0
  O  O2  1  0.23851000  0.15401100  0.33938200  1.0
  O  O3  1  0.10080800  0.39589200  0.82109100  1.0
  O  O4  1  0.69340400  0.81263400  0.58192300  1.0
  O  O5  1  0.31737700  0.72596100  0.90547900  1.0
  O  O6  1  0.80569500  0.48072100  0.13312000  1.0
  O  O7  1  0.91528400  0.45826600  0.31960300  1.0

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