Nd7Co3

传统材料 TRA

MP-ID: mp-1006282 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Nd7Co3

MP-ID

mp-1006282

Elements

Sites

Density

7.4858

g/cm³

Volume

526.39

Å³

Cell a

9.7299

Cell b

9.7299

Cell c

6.4207

α Angle

90.01

β Angle

89.99

γ Angle

120.01

Space Group

P6_3mc

Point Group

6mm

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
10.50	8.4266	1.3	(1,-1,0,0)
10.50	8.4259	1.3	(0,1,-1,0)
10.50	8.4259	1.3	(1,0,-1,0)
17.36	5.1074	5.0	(1,-1,0,1)
17.36	5.1071	5.0	(1,0,-1,1)
17.36	5.1071	5.0	(0,1,-1,-1)
17.37	5.1068	5.0	(0,1,-1,1)
17.37	5.1068	5.0	(1,-1,0,-1)
17.37	5.1068	5.0	(1,0,-1,-1)
18.24	4.8650	3.0	(1,-2,1,0)
18.24	4.8650	3.0	(2,-1,-1,0)
18.24	4.8645	3.0	(1,1,-2,0)
21.09	4.2133	1.1	(2,-2,0,0)
21.09	4.2129	1.0	(0,2,-2,0)
21.09	4.2129	1.0	(2,0,-2,0)
25.28	3.5228	18.4	(2,-2,0,1)
25.28	3.5225	18.5	(2,0,-2,1)
25.28	3.5225	18.5	(0,2,-2,-1)
25.28	3.5224	18.4	(2,-2,0,-1)
25.29	3.5223	18.5	(0,2,-2,1)
25.29	3.5223	18.5	(2,0,-2,-1)
27.79	3.2103	25.9	(0,0,0,2)
28.02	3.1849	31.9	(2,-3,1,0)
28.02	3.1849	31.9	(3,-2,-1,0)

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Energy Properties

Formation Energy/atom

0.05589

eV/atom

Energy/atom

-24.50698

eV/atom

Energy above Hull

0.0648

eV/atom

Uncorrected Energy

-24.5070

eV/atom

Volume/atom

26.32

Å³

c/a Ratio

0.6599

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0004

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.700

Element Family

N/A

Solute Fraction

0.300

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.680

Family

Binary Alloy

Matrix Element

Nd · 0.700

Related Tasks

Related computation task IDs (5)

aaadpfce aaadrhqe aaaeludq aaaetubr aaafsify

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1006282

Reference Citation

The crystal structure and related material properties of Nd7Co3 were obtained from the Materials Project database (MP-ID: mp-1006282, 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_Nd7Co3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.72989475
_cell_length_b   9.72992800
_cell_length_c   6.42067912
_cell_angle_alpha   90.00613813
_cell_angle_beta   89.99355257
_cell_angle_gamma   120.00571830
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd7Co3
_chemical_formula_sum   'Nd14 Co6'
_cell_volume   526.38600732
_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  0.33326625  0.66667438  0.00719334  1.0
  Nd  Nd1  1  0.66671271  0.33325127  0.50716000  1.0
  Nd  Nd2  1  0.53806889  0.46192478  0.05950969  1.0
  Nd  Nd3  1  0.46196897  0.53803675  0.55953677  1.0
  Nd  Nd4  1  0.53810070  0.07629383  0.05933628  1.0
  Nd  Nd5  1  0.92372731  0.46190718  0.05918325  1.0
  Nd  Nd6  1  0.07632351  0.53814625  0.55929276  1.0
  Nd  Nd7  1  0.46186936  0.92369011  0.55914151  1.0
  Nd  Nd8  1  0.12531476  0.87471979  0.25738178  1.0
  Nd  Nd9  1  0.87471411  0.12533295  0.75730988  1.0
  Nd  Nd10  1  0.12530958  0.25062549  0.25717373  1.0
  Nd  Nd11  1  0.74935254  0.87469236  0.25720262  1.0
  Nd  Nd12  1  0.25061792  0.12531580  0.75719825  1.0
  Nd  Nd13  1  0.87468748  0.74935062  0.75723384  1.0
  Co  Co14  1  0.81369598  0.18625015  0.29069463  1.0
  Co  Co15  1  0.18624273  0.81370031  0.79057336  1.0
  Co  Co16  1  0.81358236  0.62732043  0.29120034  1.0
  Co  Co17  1  0.37273370  0.18642698  0.29121243  1.0
  Co  Co18  1  0.62730799  0.81359229  0.79123734  1.0
  Co  Co19  1  0.18640315  0.37274129  0.79123320  1.0

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