K3Er

Traditional Materials TRA

MP-ID: mp-1184906 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

K3Er

MP-ID

mp-1184906

Elements

Sites

Density

2.0912

g/cm³

Volume

451.91

Å³

Cell a

8.5962

Cell b

8.5962

Cell c

7.0617

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
11.89	7.4445	22.7	(1,0,-1,0)
17.31	5.1234	48.1	(1,0,-1,1)
20.67	4.2981	22.9	(2,-1,-1,0)
23.91	3.7223	22.9	(2,0,-2,0)
25.22	3.5309	26.8	(0,0,0,2)
27.08	3.2928	100.0	(2,0,-2,1)
27.97	3.1902	6.5	(1,0,-1,2)
31.80	2.8138	2.8	(3,-1,-2,0)
32.83	2.7283	14.9	(2,-1,-1,2)
34.31	2.6139	22.1	(3,-1,-2,1)
35.03	2.5617	16.6	(2,0,-2,2)
36.20	2.4815	5.7	(3,0,-3,0)
40.18	2.2444	6.2	(1,0,-1,3)
41.02	2.2005	2.0	(3,-1,-2,2)
42.04	2.1491	19.3	(4,-2,-2,0)
43.85	2.0647	2.1	(4,-1,-3,0)
44.63	2.0303	6.6	(3,0,-3,2)
45.60	1.9895	22.8	(2,0,-2,3)
45.79	1.9818	9.0	(4,-1,-3,1)
48.94	1.8611	3.0	(4,0,-4,0)
49.66	1.8358	23.2	(4,-2,-2,2)
50.55	1.8055	7.7	(3,-1,-2,3)
50.73	1.7997	16.3	(4,0,-4,1)
51.26	1.7824	2.6	(4,-1,-3,2)

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Energy Properties

Formation Energy/atom

0.58371

eV/atom

Energy/atom

-12.41134

eV/atom

Energy above Hull

0.5837

eV/atom

Uncorrected Energy

-1.3910

eV/atom

Volume/atom

56.49

Å³

c/a Ratio

0.8215

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.1667

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002580

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

K · 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

0.441

Family

Binary Alloy

Matrix Element

K · 0.750

Related Tasks

Related computation task IDs (2)

aaadavyw aaaduysi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1184906

Reference Citation

The crystal structure and related material properties of K3Er were obtained from the Materials Project database (MP-ID: mp-1184906, 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_K3Er
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.59619007
_cell_length_b   8.59619007
_cell_length_c   7.06173400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000056
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3Er
_chemical_formula_sum   'K6 Er2'
_cell_volume   451.91213493
_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  0.17229900  0.34459900  0.25000000  1.0
  K  K1  1  0.65540100  0.82770100  0.25000000  1.0
  K  K2  1  0.17229900  0.82770100  0.25000000  1.0
  K  K3  1  0.82770100  0.65540100  0.75000000  1.0
  K  K4  1  0.34459900  0.17229900  0.75000000  1.0
  K  K5  1  0.82770100  0.17229900  0.75000000  1.0
  Er  Er6  1  0.33333300  0.66666700  0.75000000  1.0
  Er  Er7  1  0.66666700  0.33333300  0.25000000  1.0

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