KMgBi

Elasticity Data ELA

MP-ID: mp-1019105 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

KMgBi

MP-ID

mp-1019105

Elements

Sites

Density

4.4684

g/cm³

Volume

202.44

Å³

Cell a

4.9130

Cell b

4.9130

Cell c

8.3872

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

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
10.55	8.3872	14.8	(0,0,1)
20.96	4.2392	100.0	(1,0,1)
21.19	4.1936	24.3	(0,0,2)
25.64	3.4740	57.7	(1,1,0)
27.97	3.1896	41.5	(1,0,2)
32.01	2.7958	2.5	(0,0,3)
33.50	2.6753	55.1	(1,1,2)
36.58	2.4565	35.1	(2,0,0)
37.00	2.4299	20.7	(1,0,3)
38.18	2.3574	3.0	(2,0,1)
41.46	2.1780	13.3	(1,1,3)
42.53	2.1254	35.1	(2,1,1)
42.66	2.1196	16.6	(2,0,2)
43.14	2.0968	1.1	(0,0,4)
46.67	1.9462	20.2	(2,1,2)
47.12	1.9285	20.5	(1,0,4)
49.39	1.8454	3.5	(2,0,3)
52.70	1.7370	12.3	(2,2,0)
53.01	1.7275	14.9	(2,1,3)
53.90	1.7009	1.1	(2,2,1)
54.72	1.6775	3.9	(0,0,5)
57.32	1.6073	7.6	(3,0,1)
57.42	1.6048	7.1	(2,2,2)
57.81	1.5948	2.0	(2,0,4)

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Energy Properties

Formation Energy/atom

-0.45125

eV/atom

Energy/atom

-2.66854

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.5002

eV/atom

Volume/atom

33.74

Å³

c/a Ratio

1.7072

Electronic Properties

Metallic

Non-metal

Band Gap

0.386

Direct Gap

Yes

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

K_VRH

19.850

GPa

G_VRH

12.079

GPa

Young's Modulus E

30.126

GPa

Poisson Ratio ν

0.247

Pugh Ratio K/G

1.643

Vickers Hardness Est.

1.804

GPa

Ductility

Ductile

Anisotropy

0.543

Lame λ

11.797

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

K · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5430

Homogeneous Poisson ν

0.2470

Debye Temperature

177.0

Sound Velocity

1,824.7

m/s

Homogeneity

0.2470

Related Tasks

Related computation task IDs (4)

aaacgapa aaadjrde aaadsuvt aaaegxkt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1019105

Reference Citation

The crystal structure and related material properties of KMgBi were obtained from the Materials Project database (MP-ID: mp-1019105, 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_KMgBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91295125
_cell_length_b   4.91295125
_cell_length_c   8.38724096
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMgBi
_chemical_formula_sum   'K2 Mg2 Bi2'
_cell_volume   202.44358978
_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
  K  K0  1  0.75000000  0.75000000  0.34808477  1.0
  K  K1  1  0.25000000  0.25000000  0.65191523  1.0
  Mg  Mg2  1  0.75000000  0.25000000  0.00000000  1.0
  Mg  Mg3  1  0.25000000  0.75000000  0.00000000  1.0
  Bi  Bi4  1  0.75000000  0.75000000  0.79414164  1.0
  Bi  Bi5  1  0.25000000  0.25000000  0.20585836  1.0

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