YbNd3

传统材料 TRA

MP-ID: mp-982377 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

YbNd3

MP-ID

mp-982377

Elements

Sites

Density

7.3023

g/cm³

Volume

275.50

Å³

Cell a

7.4136

Cell b

7.4136

Cell c

5.7882

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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 17)

2θ	d (Å)	I	hkl
27.79	3.2102	23.8	(2,0,-2,0)
30.90	2.8941	24.1	(0,0,0,2)
31.88	2.8073	100.0	(2,0,-2,1)
42.03	2.1495	15.7	(2,0,-2,2)
49.16	1.8534	19.9	(4,-2,-2,0)
55.57	1.6537	20.8	(2,0,-2,3)
57.41	1.6051	3.1	(4,0,-4,0)
59.20	1.5608	22.8	(4,-2,-2,2)
59.79	1.5467	16.6	(4,0,-4,1)
64.38	1.4470	3.0	(0,0,0,4)
66.63	1.4037	4.0	(4,0,-4,2)
71.52	1.3192	3.2	(2,0,-2,4)
77.33	1.2339	7.8	(4,0,-4,3)
78.90	1.2133	2.5	(6,-2,-4,0)
80.96	1.1875	13.9	(6,-2,-4,1)
85.05	1.1406	8.3	(4,-2,-2,4)
87.10	1.1190	3.9	(6,-2,-4,2)

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Energy Properties

Formation Energy/atom

0.01907

eV/atom

Energy/atom

-31.17678

eV/atom

Energy above Hull

0.0191

eV/atom

Uncorrected Energy

-31.1768

eV/atom

Volume/atom

34.44

Å³

c/a Ratio

0.7808

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0156

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.629

Family

Binary Alloy

Matrix Element

Nd · 0.750

Related Tasks

Related computation task IDs (2)

aaadvgng aaahbava

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-982377

Reference Citation

The crystal structure and related material properties of YbNd3 were obtained from the Materials Project database (MP-ID: mp-982377, 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_YbNd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.41356444
_cell_length_b   7.41356444
_cell_length_c   5.78816638
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999979
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbNd3
_chemical_formula_sum   'Yb2 Nd6'
_cell_volume   275.50264493
_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
  Yb  Yb0  1  0.33333300  0.66666700  0.75000000  1.0
  Yb  Yb1  1  0.66666700  0.33333300  0.25000000  1.0
  Nd  Nd2  1  0.16875631  0.33751261  0.25000000  1.0
  Nd  Nd3  1  0.66248739  0.83124369  0.25000000  1.0
  Nd  Nd4  1  0.16875631  0.83124369  0.25000000  1.0
  Nd  Nd5  1  0.83124369  0.66248739  0.75000000  1.0
  Nd  Nd6  1  0.33751261  0.16875631  0.75000000  1.0
  Nd  Nd7  1  0.83124369  0.16875631  0.75000000  1.0

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