PaCo3

传统材料 TRA

MP-ID: mp-864655 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

PaCo3

MP-ID

mp-864655

Elements

Sites

Density

12.5054

g/cm³

Volume

54.15

Å³

Cell a

3.7835

Cell b

3.7834

Cell c

3.7832

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

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
23.51	3.7835	22.0	(1,0,0)
23.51	3.7834	22.0	(0,1,0)
23.52	3.7832	22.0	(0,0,1)
33.50	2.6753	9.3	(1,1,0)
33.50	2.6753	9.3	(1,-1,0)
33.50	2.6753	9.3	(1,0,1)
33.50	2.6753	9.3	(1,0,-1)
33.50	2.6752	9.3	(0,1,1)
33.50	2.6752	9.3	(0,1,-1)
41.33	2.1843	33.3	(1,1,1)
41.33	2.1843	100.0	(1,1,-1)
48.10	1.8918	21.4	(2,0,0)
48.10	1.8917	21.4	(0,2,0)
48.10	1.8916	21.4	(0,0,2)
54.21	1.6920	2.6	(2,1,0)
54.21	1.6920	2.6	(2,-1,0)
54.21	1.6920	2.6	(2,0,1)
54.21	1.6920	2.6	(2,0,-1)
54.21	1.6920	2.6	(1,2,0)
54.21	1.6920	2.6	(1,-2,0)
54.21	1.6920	2.6	(0,2,1)
54.21	1.6920	2.6	(0,2,-1)
54.21	1.6919	2.6	(1,0,2)
54.21	1.6919	2.6	(1,0,-2)

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Energy Properties

Formation Energy/atom

-0.16253

eV/atom

Energy/atom

-29.30221

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.3022

eV/atom

Volume/atom

13.54

Å³

c/a Ratio

0.9999

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.4101

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.026040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.806

Family

Co-based Alloy

Matrix Element

Co · 0.750

Related Tasks

Related computation task IDs (5)

aaadmeup aaadwjsk aaaehkwo aaaesled aaafbrlf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-864655

Reference Citation

The crystal structure and related material properties of PaCo3 were obtained from the Materials Project database (MP-ID: mp-864655, 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_PaCo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.78351721
_cell_length_b   3.78334666
_cell_length_c   3.78324480
_cell_angle_alpha   89.99996880
_cell_angle_beta   89.99996880
_cell_angle_gamma   89.99996880
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaCo3
_chemical_formula_sum   'Pa1 Co3'
_cell_volume   54.15471744
_cell_formula_units_Z   1
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
  Pa  Pa0  1  -0.00000000  0.00000000  -0.00000000  1.0
  Co  Co1  1  0.50000000  -0.00000000  0.50000000  1.0
  Co  Co2  1  0.50000000  0.50000000  0.00000000  1.0
  Co  Co3  1  -0.00000000  0.50000000  0.50000000  1.0

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