BaCu13

传统材料 TRA

MP-ID: mp-642 · Space group: Fm-3c (#226)

Materials Project API

Basic Information

Formula

BaCu13

MP-ID

mp-642

Elements

Sites

Density

8.1855

g/cm³

Volume

390.89

Å³

Cell a

8.2071

Cell b

8.2071

Cell c

8.2071

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3c

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

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
15.27	5.8033	9.7	(1,1,0)
21.66	4.1036	2.1	(2,1,1)
26.60	3.3505	2.6	(2,2,2)
26.60	3.3505	7.7	(2,0,0)
30.82	2.9017	7.3	(2,2,0)
34.56	2.5953	16.7	(3,2,1)
34.56	2.5953	23.3	(2,3,1)
37.98	2.3692	79.1	(3,3,2)
46.28	1.9619	14.3	(4,3,2)
46.28	1.9619	100.0	(3,4,2)
46.97	1.9344	18.9	(3,4,3)
49.68	1.8352	1.6	(4,3,1)
49.68	1.8352	17.8	(4,1,3)
54.80	1.6753	2.4	(4,4,4)
54.80	1.6753	7.3	(4,0,0)
57.24	1.6095	4.6	(5,3,2)
57.24	1.6095	9.1	(3,1,-2)
59.61	1.5510	8.9	(5,4,3)
59.61	1.5510	8.9	(3,-1,-2)
64.20	1.4508	2.4	(4,4,0)
64.20	1.4508	4.8	(4,0,4)
66.42	1.4075	4.4	(5,5,4)
66.42	1.4075	8.7	(4,1,5)
68.61	1.3679	1.7	(5,5,2)

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Energy Properties

Formation Energy/atom

-0.00752

eV/atom

Energy/atom

-3.95100

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.9634

eV/atom

Volume/atom

13.96

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

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

Cu · 0.929

Element Family

N/A

Solute Fraction

0.071

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.763

Family

Cu-based Alloy

Matrix Element

Cu · 0.929

Related Tasks

Related computation task IDs (5)

aaadnpdh aaadusba aaaekyrq aaaetrrz aaafcibf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-642

Reference Citation

The crystal structure and related material properties of BaCu13 were obtained from the Materials Project database (MP-ID: mp-642, 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_BaCu13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.20709975
_cell_length_b   8.20709913
_cell_length_c   8.20709951
_cell_angle_alpha   59.99999441
_cell_angle_beta   59.99999689
_cell_angle_gamma   59.99999307
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCu13
_chemical_formula_sum   'Ba2 Cu26'
_cell_volume   390.88953285
_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
  Ba  Ba0  1  0.75000000  0.75000000  0.75000000  1.0
  Ba  Ba1  1  0.25000000  0.25000000  0.25000000  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu3  1  -0.00000000  0.00000000  -0.00000000  1.0
  Cu  Cu4  1  0.20599906  0.79400094  0.43491617  1.0
  Cu  Cu5  1  0.70599906  0.06508383  0.93491617  1.0
  Cu  Cu6  1  0.93491617  0.29400094  0.70599906  1.0
  Cu  Cu7  1  0.70599906  0.93491617  0.29400094  1.0
  Cu  Cu8  1  0.06508383  0.29400094  0.93491617  1.0
  Cu  Cu9  1  0.06508383  0.93491617  0.70599906  1.0
  Cu  Cu10  1  0.93491617  0.06508383  0.29400094  1.0
  Cu  Cu11  1  0.43491617  0.20599906  0.79400094  1.0
  Cu  Cu12  1  0.79400094  0.43491617  0.20599906  1.0
  Cu  Cu13  1  0.56508383  0.20599906  0.43491617  1.0
  Cu  Cu14  1  0.79400094  0.56508383  0.43491617  1.0
  Cu  Cu15  1  0.56508383  0.79400094  0.20599906  1.0
  Cu  Cu16  1  0.43491617  0.79400094  0.56508383  1.0
  Cu  Cu17  1  0.20599906  0.43491617  0.56508383  1.0
  Cu  Cu18  1  0.20599906  0.56508383  0.79400094  1.0
  Cu  Cu19  1  0.93491617  0.70599906  0.06508383  1.0
  Cu  Cu20  1  0.29400094  0.93491617  0.06508383  1.0
  Cu  Cu21  1  0.29400094  0.70599906  0.93491617  1.0
  Cu  Cu22  1  0.70599906  0.29400094  0.06508383  1.0
  Cu  Cu23  1  0.06508383  0.70599906  0.29400094  1.0
  Cu  Cu24  1  0.29400094  0.06508383  0.70599906  1.0
  Cu  Cu25  1  0.43491617  0.56508383  0.20599906  1.0
  Cu  Cu26  1  0.56508383  0.43491617  0.79400094  1.0
  Cu  Cu27  1  0.79400094  0.20599906  0.56508383  1.0

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