La5Bi3

传统材料 TRA

MP-ID: mp-1105962 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

La5Bi3

MP-ID

mp-1105962

Elements

Sites

Density

7.9075

g/cm³

Volume

555.01

Å³

Cell a

6.7513

Cell b

9.7422

Cell c

9.7433

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P6_3/mcm

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
10.48	8.4383	15.0	(0,0,0,1)
10.48	8.4373	15.0	(0,1,-1,0)
10.49	8.4373	15.0	(0,1,-1,-1)
18.21	4.8717	8.9	(0,1,-1,1)
18.21	4.8716	8.9	(0,1,-1,-2)
18.21	4.8711	8.9	(0,2,-2,-1)
22.51	3.9506	19.3	(1,1,-2,1)
22.51	3.9505	19.4	(1,1,-2,-2)
22.51	3.9502	19.4	(1,2,-3,-1)
26.40	3.3757	97.0	(2,0,-2,0)
27.98	3.1893	11.8	(0,1,-1,2)
27.98	3.1893	11.8	(0,1,-1,-3)
27.98	3.1892	11.7	(0,2,-2,1)
27.98	3.1891	11.7	(0,2,-2,-3)
27.98	3.1889	11.8	(0,3,-3,-1)
27.98	3.1889	11.8	(0,3,-3,-2)
28.48	3.1342	8.1	(2,0,-2,1)
28.48	3.1341	8.0	(2,1,-3,0)
28.48	3.1341	8.0	(2,1,-3,-1)
31.01	2.8838	58.3	(1,1,-2,2)
31.01	2.8837	58.3	(1,1,-2,-3)
31.01	2.8836	58.3	(1,2,-3,1)
31.01	2.8836	58.3	(1,2,-3,-3)
31.01	2.8834	58.3	(1,3,-4,-1)

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Energy Properties

Formation Energy/atom

-0.99195

eV/atom

Energy/atom

-41.52079

eV/atom

Energy above Hull

0.0140

eV/atom

Uncorrected Energy

-41.5208

eV/atom

Volume/atom

34.69

Å³

c/a Ratio

1.4432

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0658

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.005520

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.625

Element Family

N/A

Solute Fraction

0.375

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.670

Family

Binary Alloy

Matrix Element

La · 0.625

Related Tasks

Related computation task IDs (5)

aaadnjsa aaadrhtv aaaekyst aaaetmvn aaafwvft

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1105962

Reference Citation

The crystal structure and related material properties of La5Bi3 were obtained from the Materials Project database (MP-ID: mp-1105962, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_La5Bi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75129204
_cell_length_b   9.74215524
_cell_length_c   9.74328662
_cell_angle_alpha   119.99549505
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La5Bi3
_chemical_formula_sum   'La10 Bi6'
_cell_volume   555.00610853
_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
  La  La0  1  0.50000180  0.33333266  0.66667737  1.0
  La  La1  1  0.50000201  0.66666507  0.33332185  1.0
  La  La2  1  0.00000280  0.66666734  0.33332263  1.0
  La  La3  1  0.00000201  0.33333493  0.66667815  1.0
  La  La4  1  0.75000233  0.25210052  0.99999619  1.0
  La  La5  1  0.74999816  0.74772542  0.74778711  1.0
  La  La6  1  0.74999596  0.99993433  0.25220274  1.0
  La  La7  1  0.25000233  0.74789948  0.00000381  1.0
  La  La8  1  0.24999916  0.25227458  0.25221289  1.0
  La  La9  1  0.24999696  0.00006567  0.74779726  1.0
  Bi  Bi10  1  0.74999929  0.61561694  -0.00000025  1.0
  Bi  Bi11  1  0.74999883  0.38424699  0.38427129  1.0
  Bi  Bi12  1  0.74999862  0.99997282  0.61572260  1.0
  Bi  Bi13  1  0.24999929  0.38438306  0.00000025  1.0
  Bi  Bi14  1  0.24999883  0.61575401  0.61572871  1.0
  Bi  Bi15  1  0.24999862  0.00002718  0.38427740  1.0

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