Ba3Er

传统材料 TRA

MP-ID: mp-984715 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Ba3Er

MP-ID

mp-984715

Elements

Sites

Density

4.7203

g/cm³

Volume

203.77

Å³

Cell a

7.2181

Cell b

7.2181

Cell c

7.2181

α Angle

131.97

β Angle

131.97

γ Angle

70.28

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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 20)

2θ	d (Å)	I	hkl
26.23	3.3974	100.0	(2,0,-1)
30.28	2.9513	17.3	(2,2,-2)
30.43	2.9378	34.2	(1,-1,1)
43.46	2.0821	25.6	(3,1,-3)
43.57	2.0773	12.7	(2,-2,0)
51.39	1.7782	15.6	(3,3,-4)
51.57	1.7723	30.9	(3,-1,-2)
53.98	1.6987	13.5	(4,0,-2)
62.99	1.4756	2.1	(4,4,-4)
63.31	1.4689	4.2	(2,-2,2)
69.60	1.3509	12.7	(5,1,-4)
69.75	1.3483	6.3	(4,-2,-1)
71.55	1.3186	5.9	(5,3,-5)
71.78	1.3150	5.8	(4,0,-4)
71.86	1.3138	5.8	(3,-3,1)
79.71	1.2030	4.4	(6,2,-4)
79.93	1.2003	8.8	(5,-1,-3)
85.51	1.1356	3.8	(5,5,-6)
85.80	1.1325	3.7	(6,0,-3)
85.95	1.1309	7.4	(4,-2,-3)

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Energy Properties

Formation Energy/atom

0.25079

eV/atom

Energy/atom

-2.33037

eV/atom

Energy above Hull

0.2508

eV/atom

Uncorrected Energy

-2.3304

eV/atom

Volume/atom

50.94

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0074

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ba · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.474

Family

Binary Alloy

Matrix Element

Ba · 0.750

Related Tasks

Related computation task IDs (5)

aaadomht aaadvtny aaadxvho aaaeoxua aaafbjgo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-984715

Reference Citation

The crystal structure and related material properties of Ba3Er were obtained from the Materials Project database (MP-ID: mp-984715, 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_Ba3Er
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.21807268
_cell_length_b   7.21807268
_cell_length_c   7.21807268
_cell_angle_alpha   131.96646952
_cell_angle_beta   131.96646952
_cell_angle_gamma   70.28198980
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Er
_chemical_formula_sum   'Ba3 Er1'
_cell_volume   203.76763010
_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
  Ba  Ba0  1  0.75000000  0.25000000  0.50000000  1.0
  Ba  Ba1  1  0.25000000  0.75000000  0.50000000  1.0
  Ba  Ba2  1  0.50000000  0.50000000  0.00000000  1.0
  Er  Er3  1  0.00000000  0.00000000  0.00000000  1.0

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