Er(FeB)2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-3190 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Er(FeB)2

MP-ID

mp-3190

Elements

Sites

Density

8.8104

g/cm³

Volume

56.65

Å³

Cell a

3.4582

Cell b

3.4582

Cell c

5.3309

α Angle

108.93

β Angle

108.93

γ Angle

90.00

Space Group

I4/mmm

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
18.73	4.7369	6.6	(0,0,1)
27.46	3.2486	28.6	(1,0,-1)
27.46	3.2486	85.8	(1,0,0)
36.75	2.4453	2.3	(1,1,-1)
36.75	2.4453	2.3	(1,-1,0)
37.99	2.3685	38.1	(0,0,2)
38.61	2.3320	61.0	(1,0,-2)
41.56	2.1729	33.3	(1,1,-2)
41.56	2.1729	100.0	(1,-1,1)
52.96	1.7291	17.4	(2,0,-1)
52.96	1.7291	17.4	(0,2,-1)
55.28	1.6617	5.7	(0,1,-3)
55.28	1.6617	17.0	(1,0,-3)
56.67	1.6243	1.5	(2,0,-2)
60.67	1.5264	19.7	(2,1,-2)
60.67	1.5264	6.6	(1,2,-1)
67.01	1.3965	13.9	(2,0,-3)
67.01	1.3965	6.9	(2,0,1)
67.01	1.3965	6.9	(0,2,1)
67.43	1.3889	2.9	(2,1,-3)
67.43	1.3889	14.7	(1,2,-3)
67.43	1.3889	5.9	(1,-2,-1)
71.07	1.3265	12.2	(1,1,-4)
71.07	1.3265	12.2	(1,-1,-3)

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Energy Properties

Formation Energy/atom

-0.45105

eV/atom

Energy/atom

-7.42436

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.8680

eV/atom

Volume/atom

11.33

Å³

c/a Ratio

1.5415

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.2690

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.057700

μB/Å³

Elastic Properties

K_VRH

120.929

GPa

G_VRH

83.296

GPa

Young's Modulus E

203.227

GPa

Poisson Ratio ν

0.220

Pugh Ratio K/G

1.452

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.202

Lame λ

65.398

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.400

Element Family

N/A

Solute Fraction

0.600

Interstitial Fraction

0.400

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.606

Family

Fe-rich Multi-Component

Matrix Element

Fe · 0.400

Related Tasks

Related computation task IDs (5)

aaadmqxx aaadstpf aaaekvij aaaeuwpi aaafsres

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3190

Reference Citation

The crystal structure and related material properties of Er(FeB)2 were obtained from the Materials Project database (MP-ID: mp-3190, 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_Er(FeB)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45821415
_cell_length_b   3.45821371
_cell_length_c   5.33087899
_cell_angle_alpha   108.92662136
_cell_angle_beta   108.92661961
_cell_angle_gamma   89.99999889
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er(FeB)2
_chemical_formula_sum   'Er1 Fe2 B2'
_cell_volume   56.65027477
_cell_formula_units_Z   1
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
  Er  Er0  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Fe  Fe1  1  0.25000000  0.75000000  0.50000000  1.0
  Fe  Fe2  1  0.75000000  0.25000000  0.50000000  1.0
  B  B3  1  0.61329109  0.61329109  0.22658318  1.0
  B  B4  1  0.38670891  0.38670891  0.77341682  1.0

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