CaNd3

传统材料 TRA

MP-ID: mp-983582 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

CaNd3

MP-ID

mp-983582

Elements

Sites

Density

5.3854

g/cm³

Volume

291.57

Å³

Cell a

7.4835

Cell b

7.4835

Cell c

6.0119

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 24)

2θ	d (Å)	I	hkl
13.66	6.4809	7.1	(1,0,-1,0)
20.15	4.4075	12.0	(1,0,-1,1)
23.78	3.7417	6.0	(2,-1,-1,0)
27.53	3.2404	15.6	(2,0,-2,0)
27.53	3.2404	7.8	(2,-2,0,0)
29.72	3.0059	25.6	(0,0,0,2)
31.36	2.8525	100.0	(2,0,-2,1)
32.84	2.7269	1.8	(1,0,-1,2)
38.41	2.3434	3.6	(2,-1,-1,2)
39.73	2.2685	6.0	(3,-1,-2,1)
40.95	2.2038	16.0	(2,0,-2,2)
41.82	2.1603	1.4	(3,0,-3,0)
47.49	1.9145	1.4	(1,0,-1,3)
48.67	1.8709	19.3	(4,-2,-2,0)
52.14	1.7543	1.6	(3,0,-3,2)
53.19	1.7221	1.3	(4,-1,-3,1)
53.79	1.7044	21.6	(2,0,-2,3)
56.82	1.6202	3.0	(4,0,-4,0)
58.07	1.5884	22.7	(4,-2,-2,2)
59.05	1.5644	16.1	(4,0,-4,1)
59.61	1.5510	1.9	(3,-1,-2,3)
61.72	1.5030	3.2	(0,0,0,4)
65.44	1.4262	3.9	(4,0,-4,2)
68.86	1.3635	3.4	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

0.08914

eV/atom

Energy/atom

-23.73394

eV/atom

Energy above Hull

0.0891

eV/atom

Uncorrected Energy

-3.9884

eV/atom

Volume/atom

36.45

Å³

c/a Ratio

0.8034

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.5880

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005450

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

0.662

Family

Binary Alloy

Matrix Element

Nd · 0.750

Related Tasks

Related computation task IDs (2)

aaadbkks aaadvebh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-983582

Reference Citation

The crystal structure and related material properties of CaNd3 were obtained from the Materials Project database (MP-ID: mp-983582, 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

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Raw CIF Data

# generated using pymatgen
data_CaNd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.48345376
_cell_length_b   7.48345376
_cell_length_c   6.01186100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999792
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNd3
_chemical_formula_sum   'Ca2 Nd6'
_cell_volume   291.57060035
_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
  Ca  Ca0  1  0.33333300  0.66666700  0.75000000  1.0
  Ca  Ca1  1  0.66666700  0.33333300  0.25000000  1.0
  Nd  Nd2  1  0.16406500  0.32813100  0.25000000  1.0
  Nd  Nd3  1  0.67186900  0.83593500  0.25000000  1.0
  Nd  Nd4  1  0.16406500  0.83593500  0.25000000  1.0
  Nd  Nd5  1  0.83593500  0.67186900  0.75000000  1.0
  Nd  Nd6  1  0.32813100  0.16406500  0.75000000  1.0
  Nd  Nd7  1  0.83593500  0.16406500  0.75000000  1.0

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