GdBi3

Traditional Materials TRA

MP-ID: mp-1184501 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

GdBi3

MP-ID

mp-1184501

Elements

Sites

Density

10.7208

g/cm³

Volume

242.93

Å³

Cell a

6.8637

Cell b

6.8638

Cell c

5.9541

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
21.12	4.2067	3.1	(0,1,-1,1)
21.12	4.2067	3.1	(1,0,-1,1)
21.12	4.2067	3.1	(1,-1,0,1)
30.02	2.9771	91.6	(0,0,0,2)
30.07	2.9721	22.4	(0,2,-2,0)
30.07	2.9721	22.4	(2,0,-2,0)
30.07	2.9721	22.4	(2,-2,0,0)
33.70	2.6592	100.0	(0,2,-2,1)
33.70	2.6592	100.0	(2,0,-2,1)
33.70	2.6592	100.0	(2,-2,0,1)
43.00	2.1034	17.3	(0,2,-2,2)
43.00	2.1034	17.3	(2,0,-2,2)
43.00	2.1033	17.3	(2,-2,0,2)
48.42	1.8800	1.5	(0,3,-3,1)
48.42	1.8800	1.5	(3,0,-3,1)
48.42	1.8800	1.5	(3,-3,0,1)
53.39	1.7160	17.8	(2,2,-4,0)
53.39	1.7159	17.8	(2,-4,2,0)
53.39	1.7159	17.8	(4,-2,-2,0)
55.69	1.6505	24.6	(0,2,-2,3)
55.69	1.6505	24.6	(2,0,-2,3)
55.69	1.6505	24.6	(2,-2,0,3)
62.38	1.4885	11.9	(0,0,0,4)
62.47	1.4867	22.5	(2,2,-4,2)

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Energy Properties

Formation Energy/atom

-0.36419

eV/atom

Energy/atom

-55.09015

eV/atom

Energy above Hull

0.1650

eV/atom

Uncorrected Energy

-55.0902

eV/atom

Volume/atom

30.37

Å³

c/a Ratio

0.8675

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.3742

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.059170

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Bi · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.611

Family

Binary Alloy

Matrix Element

Bi · 0.750

Related Tasks

Related computation task IDs (4)

aaadoixj aaadvcgq aaaekpca aaaeqizb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1184501

Reference Citation

The crystal structure and related material properties of GdBi3 were obtained from the Materials Project database (MP-ID: mp-1184501, 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_GdBi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.86373566
_cell_length_b   6.86375404
_cell_length_c   5.95413339
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99934466
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdBi3
_chemical_formula_sum   'Gd2 Bi6'
_cell_volume   242.92618024
_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
  Gd  Gd0  1  0.33333605  0.66666534  0.75000000  1.0
  Gd  Gd1  1  0.66666395  0.33333466  0.25000000  1.0
  Bi  Bi2  1  0.17529280  0.35058777  0.25000000  1.0
  Bi  Bi3  1  0.64941539  0.82470900  0.25000000  1.0
  Bi  Bi4  1  0.17529481  0.82470861  0.25000000  1.0
  Bi  Bi5  1  0.82470720  0.64941223  0.75000000  1.0
  Bi  Bi6  1  0.35058461  0.17529100  0.75000000  1.0
  Bi  Bi7  1  0.82470519  0.17529139  0.75000000  1.0

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