Ac3Np

传统材料 TRA

MP-ID: mp-1183280 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ac3Np

MP-ID

mp-1183280

Elements

Sites

Density

9.4147

g/cm³

Volume

323.83

Å³

Cell a

7.7822

Cell b

7.7822

Cell c

6.1742

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
26.45	3.3698	34.9	(2,0,-2,0)
28.92	3.0871	37.4	(0,0,0,2)
30.21	2.9579	100.0	(2,0,-2,1)
30.21	2.9579	50.0	(2,-2,0,1)
39.59	2.2763	24.6	(2,0,-2,2)
46.69	1.9456	30.8	(4,-2,-2,0)
52.07	1.7564	34.1	(2,0,-2,3)
54.46	1.6849	3.3	(4,0,-4,0)
54.46	1.6849	1.6	(4,-4,0,0)
55.86	1.6460	12.2	(2,2,-4,2)
55.86	1.6460	24.5	(4,-2,-2,2)
56.62	1.6255	17.6	(4,0,-4,1)
56.62	1.6255	8.8	(4,-4,0,1)
59.93	1.5435	5.0	(0,0,0,4)
62.83	1.4790	6.4	(4,0,-4,2)
66.65	1.4033	5.5	(2,0,-2,4)
72.50	1.3037	12.8	(4,0,-4,3)
74.50	1.2737	1.3	(4,2,-6,0)
74.50	1.2737	2.6	(6,-2,-4,0)
76.34	1.2474	22.1	(6,-2,-4,1)
79.22	1.2092	13.6	(4,-2,-2,4)
81.80	1.1774	4.1	(6,-2,-4,2)
81.80	1.1774	2.1	(6,-4,-2,2)
83.35	1.1594	9.2	(2,0,-2,5)

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Energy Properties

Formation Energy/atom

0.46172

eV/atom

Energy/atom

-71.77245

eV/atom

Energy above Hull

0.4617

eV/atom

Uncorrected Energy

-5.8661

eV/atom

Volume/atom

40.48

Å³

c/a Ratio

0.7934

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.0625

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.034160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ac · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.441

Family

Binary Alloy

Matrix Element

Ac · 0.750

Related Tasks

Related computation task IDs (2)

aaadaveu aaadvbtx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183280

Reference Citation

The crystal structure and related material properties of Ac3Np were obtained from the Materials Project database (MP-ID: mp-1183280, 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_Ac3Np
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.78223147
_cell_length_b   7.78223147
_cell_length_c   6.17414800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999551
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac3Np
_chemical_formula_sum   'Ac6 Np2'
_cell_volume   323.82917644
_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
  Ac  Ac0  1  0.82918300  0.17081700  0.75000000  1.0
  Ac  Ac1  1  0.34163400  0.17081700  0.75000000  1.0
  Ac  Ac2  1  0.82918300  0.65836600  0.75000000  1.0
  Ac  Ac3  1  0.17081700  0.82918300  0.25000000  1.0
  Ac  Ac4  1  0.65836600  0.82918300  0.25000000  1.0
  Ac  Ac5  1  0.17081700  0.34163400  0.25000000  1.0
  Np  Np6  1  0.66666700  0.33333300  0.25000000  1.0
  Np  Np7  1  0.33333300  0.66666700  0.75000000  1.0

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